6-(4-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C28H34N2O3 — CID 2867054

IUPAC6-(4-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CC)cc1
InChIInChI=1S/C28H34N2O3/c1-5-7-16-33-20-14-12-19(13-15-20)27-26-22(17-28(3,4)18-24(26)31)29-21-10-8-9-11-23(21)30(27)25(32)6-2/h8-15,27,29H,5-7,16-18H2,1-4H3
InChIKeyAJHDJVAAGJGEJD-UHFFFAOYSA-N
MW446.59 g/mol
LogP6.42
Rot. Bonds6

About 6-(4-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

6-(4-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2867054) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 6-(4-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(4-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2867054
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name6-(4-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CC)cc1
InChIInChI=1S/C28H34N2O3/c1-5-7-16-33-20-14-12-19(13-15-20)27-26-22(17-28(3,4)18-24(26)31)29-21-10-8-9-11-23(21)30(27)25(32)6-2/h8-15,27,29H,5-7,16-18H2,1-4H3
InChIKeyAJHDJVAAGJGEJD-UHFFFAOYSA-N
XLogP6.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(4-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6R)-5-hexanoyl-9,9-dimethyl-6-(4-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51529313
(6S)-6-(3-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41033455
(6S)-9,9-dimethyl-6-phenyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 92733000
9,9-dimethyl-5-propanoyl-6-(2-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3761701
6-[4-(diethylamino)phenyl]-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2870671
(6R)-9,9-dimethyl-5-propanoyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1117894
9,9-dimethyl-5-propanoyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2870726
6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3522063
(6S)-6-(2-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1009458
9,9-dimethyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3130507
5-hexanoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3772918
[4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 7710701

Frequently Asked Questions

What is the IUPAC name of 6-(4-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(4-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2867054) is 6-(4-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(4-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(4-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CC)cc1.
What is the InChIKey of 6-(4-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is AJHDJVAAGJGEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-5-7-16-33-20-14-12-19(13-15-20)27-26-22(17-28(3,4)18-24(26)31)29-21-10-8-9-11-23(21)30(27)25(32)6-2/h8-15,27,29H,5-7,16-18H2,1-4H3.
What are the key properties of 6-(4-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(4-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 446.59 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2867054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).