benzyl-[(1S)-1-[6-[4-[(7S)-7-ethyl-2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid

C36H39N7O3 — CID 68777140

About benzyl-[(1S)-1-[6-[4-[(7S)-7-ethyl-2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid

benzyl-[(1S)-1-[6-[4-[(7S)-7-ethyl-2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid (PubChem CID 68777140) has the molecular formula C36H39N7O3 and a molecular weight of 617.75 g/mol. Its IUPAC name is benzyl-[(1S)-1-[6-[4-[(7S)-7-ethyl-2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[(1S)-1-[6-[4-[(7S)-7-ethyl-2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid
• PubChem CID: 68777140
• Molecular Formula: C36H39N7O3
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.31
• IUPAC Name: benzyl-[(1S)-1-[6-[4-[(7S)-7-ethyl-2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid
• SMILES: CC[C@H]1CCc2c(nc(C)nc2N2CCOc3ccc(-c4cnc5nc([C@H](C)N(Cc6ccccc6)C(=O)O)[nH]c5c4)cc3C2)C1
• InChI: InChI=1S/C36H39N7O3/c1-4-24-10-12-29-30(16-24)38-23(3)39-35(29)42-14-15-46-32-13-11-26(17-28(32)21-42)27-18-31-34(37-19-27)41-33(40-31)22(2)43(36(44)45)20-25-8-6-5-7-9-25/h5-9,11,13,17-19,22,24H,4,10,12,14-16,20-21H2,1-3H3,(H,44,45)(H,37,40,41)/t22-,24-/m0/s1
• InChIKey: HXYPJWIVXOMFCD-UPVQGACJSA-N
• XLogP: 6.88
• TPSA: 120.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl-[(1S)-1-[6-[4-[(7S)-7-ethyl-2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid?

The IUPAC name of benzyl-[(1S)-1-[6-[4-[(7S)-7-ethyl-2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid (CID 68777140) is benzyl-[(1S)-1-[6-[4-[(7S)-7-ethyl-2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid.

What is the SMILES notation for benzyl-[(1S)-1-[6-[4-[(7S)-7-ethyl-2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid?

The canonical SMILES for benzyl-[(1S)-1-[6-[4-[(7S)-7-ethyl-2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid is CC[C@H]1CCc2c(nc(C)nc2N2CCOc3ccc(-c4cnc5nc([C@H](C)N(Cc6ccccc6)C(=O)O)[nH]c5c4)cc3C2)C1.

What is the InChIKey of benzyl-[(1S)-1-[6-[4-[(7S)-7-ethyl-2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid?

The InChIKey is HXYPJWIVXOMFCD-UPVQGACJSA-N. The full InChI is InChI=1S/C36H39N7O3/c1-4-24-10-12-29-30(16-24)38-23(3)39-35(29)42-14-15-46-32-13-11-26(17-28(32)21-42)27-18-31-34(37-19-27)41-33(40-31)22(2)43(36(44)45)20-25-8-6-5-7-9-25/h5-9,11,13,17-19,22,24H,4,10,12,14-16,20-21H2,1-3H3,(H,44,45)(H,37,40,41)/t22-,24-/m0/s1.

What are the key properties of benzyl-[(1S)-1-[6-[4-[(7S)-7-ethyl-2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid?

benzyl-[(1S)-1-[6-[4-[(7S)-7-ethyl-2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid has a molecular weight of 617.75 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[(1S)-1-[6-[4-[(7S)-7-ethyl-2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 68777140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).