(6R,9R)-6,9-bis(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C21H18N2O3 — CID 743140

IUPAC(6R,9R)-6,9-bis(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccco1)Nc1ccccc1N2
InChIInChI=1S/C21H18N2O3/c24-17-12-13(18-7-3-9-25-18)11-16-20(17)21(19-8-4-10-26-19)23-15-6-2-1-5-14(15)22-16/h1-10,13,21-23H,11-12H2/t13-,21+/m1/s1
InChIKeyNUQXBDNWMNKSSV-ASSNKEHSSA-N
MW346.39 g/mol
LogP4.85
Rot. Bonds2

About (6R,9R)-6,9-bis(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,9R)-6,9-bis(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 743140) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is (6R,9R)-6,9-bis(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9R)-6,9-bis(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID743140
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name(6R,9R)-6,9-bis(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccco1)Nc1ccccc1N2
InChIInChI=1S/C21H18N2O3/c24-17-12-13(18-7-3-9-25-18)11-16-20(17)21(19-8-4-10-26-19)23-15-6-2-1-5-14(15)22-16/h1-10,13,21-23H,11-12H2/t13-,21+/m1/s1
InChIKeyNUQXBDNWMNKSSV-ASSNKEHSSA-N
XLogP4.85
TPSA67.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-(4-fluorophenyl)-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064258
(6R,9S)-6-(furan-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7437684
9-[4-(dimethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6499276
(6R,9R)-6-(furan-2-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7437687
(6S,9S)-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41301138
6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5016926
(6S,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1370667
(6S,9R)-9-(furan-2-yl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40564606
(6S,9R)-6-(furan-2-yl)-3-methyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1369761
(11R,15R)-11-(furan-2-yl)-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9(14),16,18,20-heptaene-13,22-dione
CID 6549486
(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

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-6,9-bis(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9R)-6,9-bis(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 743140) is (6R,9R)-6,9-bis(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9R)-6,9-bis(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9R)-6,9-bis(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccco1)Nc1ccccc1N2.
What is the InChIKey of (6R,9R)-6,9-bis(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is NUQXBDNWMNKSSV-ASSNKEHSSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-17-12-13(18-7-3-9-25-18)11-16-20(17)21(19-8-4-10-26-19)23-15-6-2-1-5-14(15)22-16/h1-10,13,21-23H,11-12H2/t13-,21+/m1/s1.
What are the key properties of (6R,9R)-6,9-bis(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,9R)-6,9-bis(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 346.39 g/mol, XLogP of 4.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-6,9-bis(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 743140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).