6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C28H35N3O2 — CID 4575478

IUPAC6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)CC(=O)N1c2ccccc2NC2=CC(C)(C)CC(=O)C2C1c1ccc(N(C)C)cc1
InChIInChI=1S/C28H35N3O2/c1-18(2)15-25(33)31-23-10-8-7-9-21(23)29-22-16-28(3,4)17-24(32)26(22)27(31)19-11-13-20(14-12-19)30(5)6/h7-14,16,18,26-27,29H,15,17H2,1-6H3
InChIKeyZTMPTKCFQYPBDH-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.80
Rot. Bonds4

About 6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 4575478) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID4575478
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)CC(=O)N1c2ccccc2NC2=CC(C)(C)CC(=O)C2C1c1ccc(N(C)C)cc1
InChIInChI=1S/C28H35N3O2/c1-18(2)15-25(33)31-23-10-8-7-9-21(23)29-22-16-28(3,4)17-24(32)26(22)27(31)19-11-13-20(14-12-19)30(5)6/h7-14,16,18,26-27,29H,15,17H2,1-6H3
InChIKeyZTMPTKCFQYPBDH-UHFFFAOYSA-N
XLogP5.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1010194
9,9-dimethyl-5-propanoyl-6-pyridin-2-yl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5065877
(6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2257137
5-[2-(4-fluorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5083081
6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4748893
9,9-dimethyl-6-pyridin-1-ium-3-yl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4755539
methyl 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
CID 4752550
(6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 994241
(6S,6aR)-6-(4-methoxyphenyl)-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2280553
(4R,4aS)-4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-1-phenyl-4,4a,6,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 2329060
(6R,6aR,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2265891
6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-5-(3-methylbutanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3647420

Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 4575478) is 6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC(C)CC(=O)N1c2ccccc2NC2=CC(C)(C)CC(=O)C2C1c1ccc(N(C)C)cc1.
What is the InChIKey of 6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ZTMPTKCFQYPBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-18(2)15-25(33)31-23-10-8-7-9-21(23)29-22-16-28(3,4)17-24(32)26(22)27(31)19-11-13-20(14-12-19)30(5)6/h7-14,16,18,26-27,29H,15,17H2,1-6H3.
What are the key properties of 6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 445.61 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4575478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).