benzyl-[6-[4-(6-methylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid

C32H27N7O3 — CID 68774933

IUPACbenzyl-[6-[4-(6-methylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
SMILESCc1ccc2ncnc(N3CCOc4ccc(-c5cnc6nc(N(Cc7ccccc7)C(=O)O)[nH]c6c5)cc4C3)c2c1
InChIInChI=1S/C32H27N7O3/c1-20-7-9-26-25(13-20)30(35-19-34-26)38-11-12-42-28-10-8-22(14-24(28)18-38)23-15-27-29(33-16-23)37-31(36-27)39(32(40)41)17-21-5-3-2-4-6-21/h2-10,13-16,19H,11-12,17-18H2,1H3,(H,40,41)(H,33,36,37)
InChIKeyHWNAVPDKPSDKLS-UHFFFAOYSA-N
MW557.61 g/mol
LogP5.96
Rot. Bonds5

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

benzyl-[6-[4-(6-methylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid (PubChem CID 68774933) has the molecular formula C32H27N7O3 and a molecular weight of 557.61 g/mol. Its IUPAC name is benzyl-[6-[4-(6-methylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[6-[4-(6-methylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
PubChem CID68774933
Molecular FormulaC32H27N7O3
Molecular Weight557.61 g/mol
Exact Mass557.22
IUPAC Namebenzyl-[6-[4-(6-methylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
SMILESCc1ccc2ncnc(N3CCOc4ccc(-c5cnc6nc(N(Cc7ccccc7)C(=O)O)[nH]c6c5)cc4C3)c2c1
InChIInChI=1S/C32H27N7O3/c1-20-7-9-26-25(13-20)30(35-19-34-26)38-11-12-42-28-10-8-22(14-24(28)18-38)23-15-27-29(33-16-23)37-31(36-27)39(32(40)41)17-21-5-3-2-4-6-21/h2-10,13-16,19H,11-12,17-18H2,1H3,(H,40,41)(H,33,36,37)
InChIKeyHWNAVPDKPSDKLS-UHFFFAOYSA-N
XLogP5.96
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.61
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl-[6-[4-(6-methylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid?
The IUPAC name of benzyl-[6-[4-(6-methylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid (CID 68774933) is benzyl-[6-[4-(6-methylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[6-[4-(6-methylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid?
The canonical SMILES for benzyl-[6-[4-(6-methylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid is Cc1ccc2ncnc(N3CCOc4ccc(-c5cnc6nc(N(Cc7ccccc7)C(=O)O)[nH]c6c5)cc4C3)c2c1.
What is the InChIKey of benzyl-[6-[4-(6-methylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid?
The InChIKey is HWNAVPDKPSDKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7O3/c1-20-7-9-26-25(13-20)30(35-19-34-26)38-11-12-42-28-10-8-22(14-24(28)18-38)23-15-27-29(33-16-23)37-31(36-27)39(32(40)41)17-21-5-3-2-4-6-21/h2-10,13-16,19H,11-12,17-18H2,1H3,(H,40,41)(H,33,36,37).
What are the key properties of benzyl-[6-[4-(6-methylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid?
benzyl-[6-[4-(6-methylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid has a molecular weight of 557.61 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[6-[4-(6-methylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid is sourced from PubChem (CID 68774933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).