azepin-2-one;7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-ethyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;7-ethyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one

C103H85F12N13O7 — CID 173198164

IUPACazepin-2-one;7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-ethyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;7-ethyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cc(C)nc(C)c3)c1)=N2.CCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C)c3)c1)=N2.Cc1cc(-c2cccc(C3=Nc4cc(OCC5CC5)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1.Cc1cc(-c2cccc(C3=Nc4ccc(OC(F)(F)F)cc4NC(=O)C3)c2)ccn1.O=c1cccccn1
InChIInChI=1S/C26H22F3N3O2.C25H22F3N3O.C24H20F3N3O.C22H16F3N3O2.C6H5NO/c1-15-9-18(7-8-30-15)17-3-2-4-19(10-17)21-13-25(33)32-22-11-20(26(27,28)29)24(12-23(22)31-21)34-14-16-5-6-16;1-4-16-11-22-23(12-20(16)25(26,27)28)31-24(32)13-21(30-22)18-7-5-6-17(10-18)19-8-14(2)29-15(3)9-19;1-3-15-11-21-22(12-19(15)24(25,26)27)30-23(31)13-20(29-21)18-6-4-5-16(10-18)17-7-8-28-14(2)9-17;1-13-9-15(7-8-26-13)14-3-2-4-16(10-14)19-12-21(29)28-20-11-17(30-22(23,24)25)5-6-18(20)27-19;8-6-4-2-1-3-5-7-6/h2-4,7-12,16H,5-6,13-14H2,1H3,(H,32,33);5-12H,4,13H2,1-3H3,(H,31,32);4-12H,3,13H2,1-2H3,(H,30,31);2-11H,12H2,1H3,(H,28,29);1-5H
InChIKeyNIFKJUNJKMRVLL-UHFFFAOYSA-N
MW1844.87 g/mol
LogP24.70
Rot. Bonds14

About azepin-2-one;7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-ethyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;7-ethyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one

azepin-2-one;7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-ethyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;7-ethyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 173198164) has the molecular formula C103H85F12N13O7 and a molecular weight of 1844.87 g/mol. Its IUPAC name is azepin-2-one;7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-ethyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;7-ethyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Nameazepin-2-one;7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-ethyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;7-ethyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID173198164
Molecular FormulaC103H85F12N13O7
Molecular Weight1844.87 g/mol
Exact Mass1843.65
IUPAC Nameazepin-2-one;7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-ethyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;7-ethyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cc(C)nc(C)c3)c1)=N2.CCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C)c3)c1)=N2.Cc1cc(-c2cccc(C3=Nc4cc(OCC5CC5)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1.Cc1cc(-c2cccc(C3=Nc4ccc(OC(F)(F)F)cc4NC(=O)C3)c2)ccn1.O=c1cccccn1
InChIInChI=1S/C26H22F3N3O2.C25H22F3N3O.C24H20F3N3O.C22H16F3N3O2.C6H5NO/c1-15-9-18(7-8-30-15)17-3-2-4-19(10-17)21-13-25(33)32-22-11-20(26(27,28)29)24(12-23(22)31-21)34-14-16-5-6-16;1-4-16-11-22-23(12-20(16)25(26,27)28)31-24(32)13-21(30-22)18-7-5-6-17(10-18)19-8-14(2)29-15(3)9-19;1-3-15-11-21-22(12-19(15)24(25,26)27)30-23(31)13-20(29-21)18-6-4-5-16(10-18)17-7-8-28-14(2)9-17;1-13-9-15(7-8-26-13)14-3-2-4-16(10-14)19-12-21(29)28-20-11-17(30-22(23,24)25)5-6-18(20)27-19;8-6-4-2-1-3-5-7-6/h2-4,7-12,16H,5-6,13-14H2,1H3,(H,32,33);5-12H,4,13H2,1-3H3,(H,31,32);4-12H,3,13H2,1-2H3,(H,30,31);2-11H,12H2,1H3,(H,28,29);1-5H
InChIKeyNIFKJUNJKMRVLL-UHFFFAOYSA-N
XLogP24.70
TPSA265.82 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001844.87
LogP ≤ 524.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze azepin-2-one;7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-ethyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;7-ethyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of azepin-2-one;7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-ethyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;7-ethyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of azepin-2-one;7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-ethyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;7-ethyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 173198164) is azepin-2-one;7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-ethyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;7-ethyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for azepin-2-one;7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-ethyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;7-ethyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for azepin-2-one;7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-ethyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;7-ethyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one is CCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cc(C)nc(C)c3)c1)=N2.CCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C)c3)c1)=N2.Cc1cc(-c2cccc(C3=Nc4cc(OCC5CC5)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1.Cc1cc(-c2cccc(C3=Nc4ccc(OC(F)(F)F)cc4NC(=O)C3)c2)ccn1.O=c1cccccn1.
What is the InChIKey of azepin-2-one;7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-ethyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;7-ethyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is NIFKJUNJKMRVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O2.C25H22F3N3O.C24H20F3N3O.C22H16F3N3O2.C6H5NO/c1-15-9-18(7-8-30-15)17-3-2-4-19(10-17)21-13-25(33)32-22-11-20(26(27,28)29)24(12-23(22)31-21)34-14-16-5-6-16;1-4-16-11-22-23(12-20(16)25(26,27)28)31-24(32)13-21(30-22)18-7-5-6-17(10-18)19-8-14(2)29-15(3)9-19;1-3-15-11-21-22(12-19(15)24(25,26)27)30-23(31)13-20(29-21)18-6-4-5-16(10-18)17-7-8-28-14(2)9-17;1-13-9-15(7-8-26-13)14-3-2-4-16(10-14)19-12-21(29)28-20-11-17(30-22(23,24)25)5-6-18(20)27-19;8-6-4-2-1-3-5-7-6/h2-4,7-12,16H,5-6,13-14H2,1H3,(H,32,33);5-12H,4,13H2,1-3H3,(H,31,32);4-12H,3,13H2,1-2H3,(H,30,31);2-11H,12H2,1H3,(H,28,29);1-5H.
What are the key properties of azepin-2-one;7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-ethyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;7-ethyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one?
azepin-2-one;7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-ethyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;7-ethyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 1844.87 g/mol, XLogP of 24.70, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for azepin-2-one;7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-ethyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;7-ethyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 173198164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).