2-tert-butyl-7-[2-(phenylmethoxycarbonylamino)-1H-imidazo[4,5-b]pyridin-6-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C28H28N5O5- — CID 86647858

IUPAC2-tert-butyl-7-[2-(phenylmethoxycarbonylamino)-1H-imidazo[4,5-b]pyridin-6-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)C1CN(C(=O)[O-])Cc2cc(-c3cnc4nc(NC(=O)OCc5ccccc5)[nH]c4c3)ccc2O1
InChIInChI=1S/C28H29N5O5/c1-28(2,3)23-15-33(27(35)36)14-20-11-18(9-10-22(20)38-23)19-12-21-24(29-13-19)31-25(30-21)32-26(34)37-16-17-7-5-4-6-8-17/h4-13,23H,14-16H2,1-3H3,(H,35,36)(H2,29,30,31,32,34)/p-1
InChIKeyWRLCESIXYWXHSD-UHFFFAOYSA-M
MW514.56 g/mol
LogP4.33
Rot. Bonds4

About 2-tert-butyl-7-[2-(phenylmethoxycarbonylamino)-1H-imidazo[4,5-b]pyridin-6-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

2-tert-butyl-7-[2-(phenylmethoxycarbonylamino)-1H-imidazo[4,5-b]pyridin-6-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 86647858) has the molecular formula C28H28N5O5- and a molecular weight of 514.56 g/mol. Its IUPAC name is 2-tert-butyl-7-[2-(phenylmethoxycarbonylamino)-1H-imidazo[4,5-b]pyridin-6-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Name2-tert-butyl-7-[2-(phenylmethoxycarbonylamino)-1H-imidazo[4,5-b]pyridin-6-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
PubChem CID86647858
Molecular FormulaC28H28N5O5-
Molecular Weight514.56 g/mol
Exact Mass514.21
IUPAC Name2-tert-butyl-7-[2-(phenylmethoxycarbonylamino)-1H-imidazo[4,5-b]pyridin-6-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)C1CN(C(=O)[O-])Cc2cc(-c3cnc4nc(NC(=O)OCc5ccccc5)[nH]c4c3)ccc2O1
InChIInChI=1S/C28H29N5O5/c1-28(2,3)23-15-33(27(35)36)14-20-11-18(9-10-22(20)38-23)19-12-21-24(29-13-19)31-25(30-21)32-26(34)37-16-17-7-5-4-6-8-17/h4-13,23H,14-16H2,1-3H3,(H,35,36)(H2,29,30,31,32,34)/p-1
InChIKeyWRLCESIXYWXHSD-UHFFFAOYSA-M
XLogP4.33
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

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
benzyl N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]carbamate
CID 93124093
ethyl N-[6-(3-methylphenyl)sulfanyl-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
CID 22570393
benzyl 4-[6-(3,4-dimethoxyphenyl)-2-(2,2-dimethylpropanoylamino)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 11996227
tert-butyl 3-[2-(phenylmethoxycarbonylaminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate
CID 163403647
benzyl N-[3-(1-prop-2-enoylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 134445682
benzyl N-(4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)carbamate
CID 42801571
benzyl N-(2-methyl-6-oxo-1H-pyrimidin-5-yl)carbamate
CID 11161253
benzyl N-(2,3-dimethylimidazo[1,2-a]pyridin-6-yl)carbamate
CID 110734959
[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
1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic acid
CID 155083666
benzyl N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate
CID 42801680

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-[2-(phenylmethoxycarbonylamino)-1H-imidazo[4,5-b]pyridin-6-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of 2-tert-butyl-7-[2-(phenylmethoxycarbonylamino)-1H-imidazo[4,5-b]pyridin-6-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 86647858) is 2-tert-butyl-7-[2-(phenylmethoxycarbonylamino)-1H-imidazo[4,5-b]pyridin-6-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for 2-tert-butyl-7-[2-(phenylmethoxycarbonylamino)-1H-imidazo[4,5-b]pyridin-6-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for 2-tert-butyl-7-[2-(phenylmethoxycarbonylamino)-1H-imidazo[4,5-b]pyridin-6-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is CC(C)(C)C1CN(C(=O)[O-])Cc2cc(-c3cnc4nc(NC(=O)OCc5ccccc5)[nH]c4c3)ccc2O1.
What is the InChIKey of 2-tert-butyl-7-[2-(phenylmethoxycarbonylamino)-1H-imidazo[4,5-b]pyridin-6-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The InChIKey is WRLCESIXYWXHSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H29N5O5/c1-28(2,3)23-15-33(27(35)36)14-20-11-18(9-10-22(20)38-23)19-12-21-24(29-13-19)31-25(30-21)32-26(34)37-16-17-7-5-4-6-8-17/h4-13,23H,14-16H2,1-3H3,(H,35,36)(H2,29,30,31,32,34)/p-1.
What are the key properties of 2-tert-butyl-7-[2-(phenylmethoxycarbonylamino)-1H-imidazo[4,5-b]pyridin-6-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
2-tert-butyl-7-[2-(phenylmethoxycarbonylamino)-1H-imidazo[4,5-b]pyridin-6-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 514.56 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-[2-(phenylmethoxycarbonylamino)-1H-imidazo[4,5-b]pyridin-6-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 86647858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).