(6S,9S)-5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C28H22N2O4 — CID 1011624

IUPAC(6S,9S)-5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccco1)N(C(=O)c1ccccc1)c1ccccc1N2
InChIInChI=1S/C28H22N2O4/c31-23-17-19(24-12-6-14-33-24)16-21-26(23)27(25-13-7-15-34-25)30(22-11-5-4-10-20(22)29-21)28(32)18-8-2-1-3-9-18/h1-15,19,27,29H,16-17H2/t19-,27+/m0/s1
InChIKeyQAANDYPHGAULJT-UZTOHYMASA-N
MW450.49 g/mol
LogP6.09
Rot. Bonds3

About (6S,9S)-5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6S,9S)-5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1011624) has the molecular formula C28H22N2O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is (6S,9S)-5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9S)-5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID1011624
Molecular FormulaC28H22N2O4
Molecular Weight450.49 g/mol
Exact Mass450.16
IUPAC Name(6S,9S)-5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccco1)N(C(=O)c1ccccc1)c1ccccc1N2
InChIInChI=1S/C28H22N2O4/c31-23-17-19(24-12-6-14-33-24)16-21-26(23)27(25-13-7-15-34-25)30(22-11-5-4-10-20(22)29-21)28(32)18-8-2-1-3-9-18/h1-15,19,27,29H,16-17H2/t19-,27+/m0/s1
InChIKeyQAANDYPHGAULJT-UZTOHYMASA-N
XLogP6.09
TPSA75.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
(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
(6R,9R)-5-benzoyl-9-(furan-2-yl)-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1011770
5-(4-chlorobenzoyl)-9-(furan-2-yl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 17221006
(6R,9S)-6,9-bis(furan-2-yl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990597
(6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1427613
(6S,9R)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1427615
(6R,9R)-5-benzoyl-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1018944
(6R,9R)-5-benzoyl-9-(furan-2-yl)-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1013066
6,9-bis(furan-2-yl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2882108
(6R,9R)-5-benzoyl-6-(furan-2-yl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1019004

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (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) is (6S,9S)-5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9S)-5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9S)-5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccco1)N(C(=O)c1ccccc1)c1ccccc1N2.
What is the InChIKey of (6S,9S)-5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is QAANDYPHGAULJT-UZTOHYMASA-N. The full InChI is InChI=1S/C28H22N2O4/c31-23-17-19(24-12-6-14-33-24)16-21-26(23)27(25-13-7-15-34-25)30(22-11-5-4-10-20(22)29-21)28(32)18-8-2-1-3-9-18/h1-15,19,27,29H,16-17H2/t19-,27+/m0/s1.
What are the key properties of (6S,9S)-5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6S,9S)-5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 450.49 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1011624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).