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

C28H31N7O3 — CID 68775872

IUPAC[(1S)-1-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid
SMILESC[C@H](NC(=O)O)c1nc2ncc(-c3ccc4c(c3)CN(c3ncnc5c3CC(C)(C)CC5)CCO4)cc2[nH]1
InChIInChI=1S/C28H31N7O3/c1-16(32-27(36)37)24-33-22-11-18(13-29-25(22)34-24)17-4-5-23-19(10-17)14-35(8-9-38-23)26-20-12-28(2,3)7-6-21(20)30-15-31-26/h4-5,10-11,13,15-16,32H,6-9,12,14H2,1-3H3,(H,36,37)(H,29,33,34)/t16-/m0/s1
InChIKeyIMLZXCZOPRSQBZ-INIZCTEOSA-N
MW513.60 g/mol
LogP4.66
Rot. Bonds4

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

[(1S)-1-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid (PubChem CID 68775872) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is [(1S)-1-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-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[(1S)-1-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid
PubChem CID68775872
Molecular FormulaC28H31N7O3
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC Name[(1S)-1-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid
SMILESC[C@H](NC(=O)O)c1nc2ncc(-c3ccc4c(c3)CN(c3ncnc5c3CC(C)(C)CC5)CCO4)cc2[nH]1
InChIInChI=1S/C28H31N7O3/c1-16(32-27(36)37)24-33-22-11-18(13-29-25(22)34-24)17-4-5-23-19(10-17)14-35(8-9-38-23)26-20-12-28(2,3)7-6-21(20)30-15-31-26/h4-5,10-11,13,15-16,32H,6-9,12,14H2,1-3H3,(H,36,37)(H,29,33,34)/t16-/m0/s1
InChIKeyIMLZXCZOPRSQBZ-INIZCTEOSA-N
XLogP4.66
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S)-1-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-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 [(1S)-1-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid (CID 68775872) is [(1S)-1-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-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 [(1S)-1-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-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 [(1S)-1-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid is C[C@H](NC(=O)O)c1nc2ncc(-c3ccc4c(c3)CN(c3ncnc5c3CC(C)(C)CC5)CCO4)cc2[nH]1.
What is the InChIKey of [(1S)-1-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-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 IMLZXCZOPRSQBZ-INIZCTEOSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-16(32-27(36)37)24-33-22-11-18(13-29-25(22)34-24)17-4-5-23-19(10-17)14-35(8-9-38-23)26-20-12-28(2,3)7-6-21(20)30-15-31-26/h4-5,10-11,13,15-16,32H,6-9,12,14H2,1-3H3,(H,36,37)(H,29,33,34)/t16-/m0/s1.
What are the key properties of [(1S)-1-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid?
[(1S)-1-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-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 513.60 g/mol, XLogP of 4.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-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 68775872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).