(6S,6aR)-5-benzoyl-6-(furan-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C24H20N2O3 — CID 2058407

IUPAC(6S,6aR)-5-benzoyl-6-(furan-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=Nc3ccccc3N(C(=O)c3ccccc3)[C@H](c3ccco3)[C@@H]12
InChIInChI=1S/C24H20N2O3/c27-20-13-6-11-18-22(20)23(21-14-7-15-29-21)26(19-12-5-4-10-17(19)25-18)24(28)16-8-2-1-3-9-16/h1-5,7-10,12,14-15,22-23H,6,11,13H2/t22-,23-/m1/s1
InChIKeyDGPPECXRAIMDSH-DHIUTWEWSA-N
MW384.44 g/mol
LogP5.12
Rot. Bonds2

About (6S,6aR)-5-benzoyl-6-(furan-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6S,6aR)-5-benzoyl-6-(furan-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2058407) has the molecular formula C24H20N2O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is (6S,6aR)-5-benzoyl-6-(furan-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,6aR)-5-benzoyl-6-(furan-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2058407
Molecular FormulaC24H20N2O3
Molecular Weight384.44 g/mol
Exact Mass384.15
IUPAC Name(6S,6aR)-5-benzoyl-6-(furan-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=Nc3ccccc3N(C(=O)c3ccccc3)[C@H](c3ccco3)[C@@H]12
InChIInChI=1S/C24H20N2O3/c27-20-13-6-11-18-22(20)23(21-14-7-15-29-21)26(19-12-5-4-10-17(19)25-18)24(28)16-8-2-1-3-9-16/h1-5,7-10,12,14-15,22-23H,6,11,13H2/t22-,23-/m1/s1
InChIKeyDGPPECXRAIMDSH-DHIUTWEWSA-N
XLogP5.12
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzoyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 91496115
5-benzoyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 73130224
12-benzoyl-10-(furan-2-yl)-2,9,12,20-tetrazatetracyclo[9.9.0.03,8.014,19]icosa-1(20),3,5,7,14,16,18-heptaen-13-one
CID 56963869
6-(furan-2-yl)-5-(4-methylbenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 16645946
(6S)-5-(4-chlorobenzoyl)-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40990432
[(2R)-2,4-diphenyl-2,3-dihydro-1,5-benzodiazepin-1-yl]-phenylmethanone
CID 7103038
(6S,9S)-5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1011624
5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 4181022
(6R,9R)-5-benzoyl-6-(furan-2-yl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1011741
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 98265784
(6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1043865
[(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone
CID 51415882

Frequently Asked Questions

What is the IUPAC name of (6S,6aR)-5-benzoyl-6-(furan-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,6aR)-5-benzoyl-6-(furan-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 2058407) is (6S,6aR)-5-benzoyl-6-(furan-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,6aR)-5-benzoyl-6-(furan-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,6aR)-5-benzoyl-6-(furan-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is O=C1CCCC2=Nc3ccccc3N(C(=O)c3ccccc3)[C@H](c3ccco3)[C@@H]12.
What is the InChIKey of (6S,6aR)-5-benzoyl-6-(furan-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is DGPPECXRAIMDSH-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H20N2O3/c27-20-13-6-11-18-22(20)23(21-14-7-15-29-21)26(19-12-5-4-10-17(19)25-18)24(28)16-8-2-1-3-9-16/h1-5,7-10,12,14-15,22-23H,6,11,13H2/t22-,23-/m1/s1.
What are the key properties of (6S,6aR)-5-benzoyl-6-(furan-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6S,6aR)-5-benzoyl-6-(furan-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 384.44 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR)-5-benzoyl-6-(furan-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2058407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).