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

C27H29N3O2 — CID 5016926

IUPAC6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCN(CC)c1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccco2)C3)cc1
InChIInChI=1S/C27H29N3O2/c1-3-30(4-2)20-13-11-18(12-14-20)27-26-23(28-21-8-5-6-9-22(21)29-27)16-19(17-24(26)31)25-10-7-15-32-25/h5-15,19,27-29H,3-4,16-17H2,1-2H3
InChIKeyLOHBBIJNKKFBPB-UHFFFAOYSA-N
MW427.55 g/mol
LogP6.11
Rot. Bonds5

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

6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 5016926) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID5016926
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCN(CC)c1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccco2)C3)cc1
InChIInChI=1S/C27H29N3O2/c1-3-30(4-2)20-13-11-18(12-14-20)27-26-23(28-21-8-5-6-9-22(21)29-27)16-19(17-24(26)31)25-10-7-15-32-25/h5-15,19,27-29H,3-4,16-17H2,1-2H3
InChIKeyLOHBBIJNKKFBPB-UHFFFAOYSA-N
XLogP6.11
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-(diethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 126476556
(6R,9R)-6,9-bis(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 743140
(6S,9R)-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084347
(6R,9S)-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084344
6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2879060
9-[4-(dimethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6499276
(6S,9R)-5-acetyl-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1071022
(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
9-(4-fluorophenyl)-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064258
(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
6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3134417
(6S,9R)-9-(furan-2-yl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40564606

Frequently Asked Questions

What is the IUPAC name of 6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 5016926) is 6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCN(CC)c1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccco2)C3)cc1.
What is the InChIKey of 6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is LOHBBIJNKKFBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-3-30(4-2)20-13-11-18(12-14-20)27-26-23(28-21-8-5-6-9-22(21)29-27)16-19(17-24(26)31)25-10-7-15-32-25/h5-15,19,27-29H,3-4,16-17H2,1-2H3.
What are the key properties of 6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 427.55 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 5016926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).