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

C27H29N3O2 — CID 3137928

IUPAC9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCN(CC)c1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccco2)cc1
InChIInChI=1S/C27H29N3O2/c1-3-30(4-2)20-13-11-18(12-14-20)19-16-23-26(24(31)17-19)27(25-10-7-15-32-25)29-22-9-6-5-8-21(22)28-23/h5-15,19,27-29H,3-4,16-17H2,1-2H3
InChIKeyKNSLAUYCFAAQEL-UHFFFAOYSA-N
MW427.55 g/mol
LogP6.11
Rot. Bonds5

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

9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3137928) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID3137928
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCN(CC)c1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccco2)cc1
InChIInChI=1S/C27H29N3O2/c1-3-30(4-2)20-13-11-18(12-14-20)19-16-23-26(24(31)17-19)27(25-10-7-15-32-25)29-22-9-6-5-8-21(22)28-23/h5-15,19,27-29H,3-4,16-17H2,1-2H3
InChIKeyKNSLAUYCFAAQEL-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3137928) is 9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCN(CC)c1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccco2)cc1.
What is the InChIKey of 9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is KNSLAUYCFAAQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-3-30(4-2)20-13-11-18(12-14-20)19-16-23-26(24(31)17-19)27(25-10-7-15-32-25)29-22-9-6-5-8-21(22)28-23/h5-15,19,27-29H,3-4,16-17H2,1-2H3.
What are the key properties of 9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-[4-(diethylamino)phenyl]-6-(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 9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3137928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).