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

C25H24N4O3 — CID 92732791

IUPAC2-[(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
SMILESO=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1ccccn1
InChIInChI=1S/C25H24N4O3/c30-21-11-5-9-19-24(21)25(22-12-6-14-32-22)29(20-10-2-1-8-18(20)28-19)16-23(31)27-15-17-7-3-4-13-26-17/h1-4,6-8,10,12-14,25,28H,5,9,11,15-16H2,(H,27,31)/t25-/m1/s1
InChIKeyVSHASMHWNNLQQW-RUZDIDTESA-N
MW428.49 g/mol
LogP3.97
Rot. Bonds5

About 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

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 (PubChem CID 92732791) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID92732791
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name2-[(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
SMILESO=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1ccccn1
InChIInChI=1S/C25H24N4O3/c30-21-11-5-9-19-24(21)25(22-12-6-14-32-22)29(20-10-2-1-8-18(20)28-19)16-23(31)27-15-17-7-3-4-13-26-17/h1-4,6-8,10,12-14,25,28H,5,9,11,15-16H2,(H,27,31)/t25-/m1/s1
InChIKeyVSHASMHWNNLQQW-RUZDIDTESA-N
XLogP3.97
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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
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
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
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
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-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 28990613
(6S)-5-[(4-chlorophenyl)methyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 27184349
(6S)-5-[(2-chlorophenyl)methyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 92719706
6-(furan-2-yl)-5-[(4-methylphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 17171582
2-[(6S)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 41090366
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-(1,3-benzodioxol-5-ylmethyl)-2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 19056491

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1ccccn1.
What is the InChIKey of 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?
The InChIKey is VSHASMHWNNLQQW-RUZDIDTESA-N. The full InChI is InChI=1S/C25H24N4O3/c30-21-11-5-9-19-24(21)25(22-12-6-14-32-22)29(20-10-2-1-8-18(20)28-19)16-23(31)27-15-17-7-3-4-13-26-17/h1-4,6-8,10,12-14,25,28H,5,9,11,15-16H2,(H,27,31)/t25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 428.49 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92732791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).