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

C29H30N2O3 — CID 41284995

IUPAC(6R,9R)-6-(furan-2-yl)-5-hexanoyl-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccco1
InChIInChI=1S/C29H30N2O3/c1-2-3-5-16-27(33)31-24-14-9-8-13-22(24)30-23-18-21(20-11-6-4-7-12-20)19-25(32)28(23)29(31)26-15-10-17-34-26/h4,6-15,17,21,29-30H,2-3,5,16,18-19H2,1H3/t21-,29+/m1/s1
InChIKeyDIBOZPIMPHUNRQ-PBBNMVCDSA-N
MW454.57 g/mol
LogP6.76
Rot. Bonds6

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

(6R,9R)-6-(furan-2-yl)-5-hexanoyl-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 41284995) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is (6R,9R)-6-(furan-2-yl)-5-hexanoyl-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9R)-6-(furan-2-yl)-5-hexanoyl-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID41284995
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name(6R,9R)-6-(furan-2-yl)-5-hexanoyl-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccco1
InChIInChI=1S/C29H30N2O3/c1-2-3-5-16-27(33)31-24-14-9-8-13-22(24)30-23-18-21(20-11-6-4-7-12-20)19-25(32)28(23)29(31)26-15-10-17-34-26/h4,6-15,17,21,29-30H,2-3,5,16,18-19H2,1H3/t21-,29+/m1/s1
InChIKeyDIBOZPIMPHUNRQ-PBBNMVCDSA-N
XLogP6.76
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(6S,9R)-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733710
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)-5-hexanoyl-6-(4-methylphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40902098
6,9-bis(furan-2-yl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2882108
(6R,9S)-5-hexanoyl-9-(4-methoxyphenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41068725
(6S,9R)-5-hexanoyl-6-(4-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40994866
(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)-9-[4-(diethylamino)phenyl]-5-hexanoyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733732
(6R,9S)-6-[4-(diethylamino)phenyl]-5-hexanoyl-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733263
(6S,9S)-6-(furan-2-yl)-9-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1223018
(6S,9R)-5-hexanoyl-9-phenyl-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 95370551
(6R,9S)-6-(furan-2-yl)-9-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1223019

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-6-(furan-2-yl)-5-hexanoyl-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9R)-6-(furan-2-yl)-5-hexanoyl-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 41284995) is (6R,9R)-6-(furan-2-yl)-5-hexanoyl-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9R)-6-(furan-2-yl)-5-hexanoyl-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9R)-6-(furan-2-yl)-5-hexanoyl-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccco1.
What is the InChIKey of (6R,9R)-6-(furan-2-yl)-5-hexanoyl-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is DIBOZPIMPHUNRQ-PBBNMVCDSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-2-3-5-16-27(33)31-24-14-9-8-13-22(24)30-23-18-21(20-11-6-4-7-12-20)19-25(32)28(23)29(31)26-15-10-17-34-26/h4,6-15,17,21,29-30H,2-3,5,16,18-19H2,1H3/t21-,29+/m1/s1.
What are the key properties of (6R,9R)-6-(furan-2-yl)-5-hexanoyl-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6R,9R)-6-(furan-2-yl)-5-hexanoyl-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 454.57 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-6-(furan-2-yl)-5-hexanoyl-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 41284995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).