N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide;9-methoxy-1-methyl-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide

C52H51F6N11O4 — CID 144746592

About N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide;9-methoxy-1-methyl-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide

N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide;9-methoxy-1-methyl-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 144746592) has the molecular formula C52H51F6N11O4 and a molecular weight of 1008.04 g/mol. Its IUPAC name is N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide;9-methoxy-1-methyl-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide;9-methoxy-1-methyl-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
• PubChem CID: 144746592
• Molecular Formula: C52H51F6N11O4
• Molecular Weight: 1008.04 g/mol
• Exact Mass: 1007.40
• IUPAC Name: N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide;9-methoxy-1-methyl-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
• SMILES: CN1CCCN(C(=O)Nc2ccc(CCCN)c(-c3cnco3)c2)c2nc(-c3cccc(C(F)(F)F)c3)ccc21.COc1cc(-c2cccc(C(F)(F)F)c2)nc2c1N(C)CCCN2C(=O)Nc1ccccn1
• InChI: InChI=1S/C29H29F3N6O2.C23H22F3N5O2/c1-37-13-4-14-38(27-25(37)11-10-24(36-27)20-5-2-7-21(15-20)29(30,31)32)28(39)35-22-9-8-19(6-3-12-33)23(16-22)26-17-34-18-40-26;1-30-11-6-12-31(22(32)29-19-9-3-4-10-27-19)21-20(30)18(33-2)14-17(28-21)15-7-5-8-16(13-15)23(24,25)26/h2,5,7-11,15-18H,3-4,6,12-14,33H2,1H3,(H,35,39);3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,27,29,32)
• InChIKey: HURBMPJSFBSYRC-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 171.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.04
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide;9-methoxy-1-methyl-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?

The IUPAC name of N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide;9-methoxy-1-methyl-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 144746592) is N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide;9-methoxy-1-methyl-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide.

What is the SMILES notation for N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide;9-methoxy-1-methyl-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?

The canonical SMILES for N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide;9-methoxy-1-methyl-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide is CN1CCCN(C(=O)Nc2ccc(CCCN)c(-c3cnco3)c2)c2nc(-c3cccc(C(F)(F)F)c3)ccc21.COc1cc(-c2cccc(C(F)(F)F)c2)nc2c1N(C)CCCN2C(=O)Nc1ccccn1.

What is the InChIKey of N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide;9-methoxy-1-methyl-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?

The InChIKey is HURBMPJSFBSYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O2.C23H22F3N5O2/c1-37-13-4-14-38(27-25(37)11-10-24(36-27)20-5-2-7-21(15-20)29(30,31)32)28(39)35-22-9-8-19(6-3-12-33)23(16-22)26-17-34-18-40-26;1-30-11-6-12-31(22(32)29-19-9-3-4-10-27-19)21-20(30)18(33-2)14-17(28-21)15-7-5-8-16(13-15)23(24,25)26/h2,5,7-11,15-18H,3-4,6,12-14,33H2,1H3,(H,35,39);3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,27,29,32).

What are the key properties of N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide;9-methoxy-1-methyl-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?

N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide;9-methoxy-1-methyl-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 1008.04 g/mol, XLogP of 11.24, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide;9-methoxy-1-methyl-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 144746592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).