(9S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-methylmorpholin-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C93H95F6N23O13 — CID 158077871

About (9S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-methylmorpholin-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-methylmorpholin-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 158077871) has the molecular formula C93H95F6N23O13 and a molecular weight of 1856.92 g/mol. Its IUPAC name is (9S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-methylmorpholin-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-methylmorpholin-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 158077871
• Molecular Formula: C93H95F6N23O13
• Molecular Weight: 1856.92 g/mol
• Exact Mass: 1855.74
• IUPAC Name: (9S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-methylmorpholin-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: C[C@H]1CN(c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)CCO1.Cc1cccc(-c2ccc3c(n2)N(C(=O)Nc2ccc4c(c2)OCCCO4)[C@H]2CCN3C2)c1.O=C(Nc1ccnc(OC[C@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.O=C(Nc1cncc(OC[C@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C26H26N4O3.2C24H23F3N6O4.C19H23N7O2/c1-17-4-2-5-18(14-17)21-7-8-22-25(28-21)30(20-10-11-29(22)16-20)26(31)27-19-6-9-23-24(15-19)33-13-3-12-32-23;25-24(26,27)15-3-1-2-14(10-15)18-4-5-19-21(29-18)33(16-7-9-32(19)11-16)23(36)31-20-6-8-28-22(30-20)37-13-17(35)12-34;25-24(26,27)15-3-1-2-14(8-15)18-4-5-19-22(29-18)33(16-6-7-32(19)11-16)23(36)31-20-9-28-10-21(30-20)37-13-17(35)12-34;1-13-11-25(8-9-28-13)17-3-2-15-18(23-17)26(14-4-7-24(15)12-14)19(27)22-16-10-20-5-6-21-16/h2,4-9,14-15,20H,3,10-13,16H2,1H3,(H,27,31);1-6,8,10,16-17,34-35H,7,9,11-13H2,(H,28,30,31,36);1-5,8-10,16-17,34-35H,6-7,11-13H2,(H,30,31,36);2-3,5-6,10,13-14H,4,7-9,11-12H2,1H3,(H,21,22,27)/t20-;2*16-,17+;13-,14-/m0000/s1
• InChIKey: FMOZSLJYJNZPBB-IAAMFGHKSA-N
• XLogP: 12.42
• TPSA: 401.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1856.92
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-methylmorpholin-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-methylmorpholin-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 158077871) is (9S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-methylmorpholin-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-methylmorpholin-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-methylmorpholin-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is C[C@H]1CN(c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)CCO1.Cc1cccc(-c2ccc3c(n2)N(C(=O)Nc2ccc4c(c2)OCCCO4)[C@H]2CCN3C2)c1.O=C(Nc1ccnc(OC[C@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.O=C(Nc1cncc(OC[C@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-methylmorpholin-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is FMOZSLJYJNZPBB-IAAMFGHKSA-N. The full InChI is InChI=1S/C26H26N4O3.2C24H23F3N6O4.C19H23N7O2/c1-17-4-2-5-18(14-17)21-7-8-22-25(28-21)30(20-10-11-29(22)16-20)26(31)27-19-6-9-23-24(15-19)33-13-3-12-32-23;25-24(26,27)15-3-1-2-14(10-15)18-4-5-19-21(29-18)33(16-7-9-32(19)11-16)23(36)31-20-6-8-28-22(30-20)37-13-17(35)12-34;25-24(26,27)15-3-1-2-14(8-15)18-4-5-19-22(29-18)33(16-6-7-32(19)11-16)23(36)31-20-9-28-10-21(30-20)37-13-17(35)12-34;1-13-11-25(8-9-28-13)17-3-2-15-18(23-17)26(14-4-7-24(15)12-14)19(27)22-16-10-20-5-6-21-16/h2,4-9,14-15,20H,3,10-13,16H2,1H3,(H,27,31);1-6,8,10,16-17,34-35H,7,9,11-13H2,(H,28,30,31,36);1-5,8-10,16-17,34-35H,6-7,11-13H2,(H,30,31,36);2-3,5-6,10,13-14H,4,7-9,11-12H2,1H3,(H,21,22,27)/t20-;2*16-,17+;13-,14-/m0000/s1.

What are the key properties of (9S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-methylmorpholin-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-methylmorpholin-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1856.92 g/mol, XLogP of 12.42, 16 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-methylmorpholin-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 158077871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).