N-(4-ethylphenyl)-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide

C27H27N3O3 — CID 92719636

IUPACN-(4-ethylphenyl)-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
SMILESCCc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)cc1
InChIInChI=1S/C27H27N3O3/c1-2-18-12-14-19(15-13-18)28-25(32)17-30-22-9-4-3-7-20(22)29-21-8-5-10-23(31)26(21)27(30)24-11-6-16-33-24/h3-4,6-7,9,11-16,27,29H,2,5,8,10,17H2,1H3,(H,28,32)/t27-/m1/s1
InChIKeyXFARLUOGFIBODQ-HHHXNRCGSA-N
MW441.53 g/mol
LogP5.46
Rot. Bonds5

About N-(4-ethylphenyl)-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide

N-(4-ethylphenyl)-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide (PubChem CID 92719636) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
PubChem CID92719636
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC NameN-(4-ethylphenyl)-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
SMILESCCc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)cc1
InChIInChI=1S/C27H27N3O3/c1-2-18-12-14-19(15-13-18)28-25(32)17-30-22-9-4-3-7-20(22)29-21-8-5-10-23(31)26(21)27(30)24-11-6-16-33-24/h3-4,6-7,9,11-16,27,29H,2,5,8,10,17H2,1H3,(H,28,32)/t27-/m1/s1
InChIKeyXFARLUOGFIBODQ-HHHXNRCGSA-N
XLogP5.46
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4-ethylphenyl)-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide with MolForge

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Related Compounds

N-benzyl-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 28990627
2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-phenylacetamide
CID 17171527
N-[[4-(dimethylamino)phenyl]methyl]-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92733130
N-(2,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 28875096
2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-N-(2-methoxyethyl)acetamide
CID 92732781
(6R)-5-ethyl-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 92733030
2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 92732791
N-(3,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 28914157
6-(furan-2-yl)-5-[(4-methylphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 17171582
(6S)-N-(4-ethoxyphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732967
(6S)-5-[(4-chlorophenyl)methyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 27184349
N-(2-chlorophenyl)-2-[(6S)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 41090370

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide (CID 92719636) is N-(4-ethylphenyl)-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide is CCc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide?
The InChIKey is XFARLUOGFIBODQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-2-18-12-14-19(15-13-18)28-25(32)17-30-22-9-4-3-7-20(22)29-21-8-5-10-23(31)26(21)27(30)24-11-6-16-33-24/h3-4,6-7,9,11-16,27,29H,2,5,8,10,17H2,1H3,(H,28,32)/t27-/m1/s1.
What are the key properties of N-(4-ethylphenyl)-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide?
N-(4-ethylphenyl)-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide has a molecular weight of 441.53 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide is sourced from PubChem (CID 92719636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).