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

C27H29N7O3 — CID 59586609

IUPACmethyl N-[6-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
SMILESCC[C@H]1CCc2c(ncnc2N2CCOc3ccc(-c4cnc5nc(NC(=O)OC)[nH]c5c4)cc3C2)C1
InChIInChI=1S/C27H29N7O3/c1-3-16-4-6-20-21(10-16)29-15-30-25(20)34-8-9-37-23-7-5-17(11-19(23)14-34)18-12-22-24(28-13-18)32-26(31-22)33-27(35)36-2/h5,7,11-13,15-16H,3-4,6,8-10,14H2,1-2H3,(H2,28,31,32,33,35)/t16-/m0/s1
InChIKeyJPTXXPONQIAIRG-INIZCTEOSA-N
MW499.58 g/mol
LogP4.51
Rot. Bonds4

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

methyl N-[6-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate (PubChem CID 59586609) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is methyl N-[6-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
PubChem CID59586609
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Namemethyl N-[6-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
SMILESCC[C@H]1CCc2c(ncnc2N2CCOc3ccc(-c4cnc5nc(NC(=O)OC)[nH]c5c4)cc3C2)C1
InChIInChI=1S/C27H29N7O3/c1-3-16-4-6-20-21(10-16)29-15-30-25(20)34-8-9-37-23-7-5-17(11-19(23)14-34)18-12-22-24(28-13-18)32-26(31-22)33-27(35)36-2/h5,7,11-13,15-16H,3-4,6,8-10,14H2,1-2H3,(H2,28,31,32,33,35)/t16-/m0/s1
InChIKeyJPTXXPONQIAIRG-INIZCTEOSA-N
XLogP4.51
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl N-[6-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[6-[4-(6,6-dimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;dihydrochloride
CID 66820422
2-amino-N-(2-amino-2-methylpropyl)-5-[4-(7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide
CID 77172170
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
3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-5-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine
CID 59586160
[(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
[6-[4-[4-(fluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
CID 67513950
[6-[4-[4-(difluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
CID 70815137
[6-[4-(4-cyanopiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
CID 67514647
methyl N-[6-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate
CID 67819640
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
[6-[4-[2-[(dimethylamino)methyl]-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]-methylcarbamic acid
CID 66820538
methyl N-[6-[4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate
CID 57344139

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?
The IUPAC name of methyl N-[6-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate (CID 59586609) is methyl N-[6-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate is CC[C@H]1CCc2c(ncnc2N2CCOc3ccc(-c4cnc5nc(NC(=O)OC)[nH]c5c4)cc3C2)C1.
What is the InChIKey of methyl N-[6-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?
The InChIKey is JPTXXPONQIAIRG-INIZCTEOSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-3-16-4-6-20-21(10-16)29-15-30-25(20)34-8-9-37-23-7-5-17(11-19(23)14-34)18-12-22-24(28-13-18)32-26(31-22)33-27(35)36-2/h5,7,11-13,15-16H,3-4,6,8-10,14H2,1-2H3,(H2,28,31,32,33,35)/t16-/m0/s1.
What are the key properties of methyl N-[6-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?
methyl N-[6-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate has a molecular weight of 499.58 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate is sourced from PubChem (CID 59586609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).