9,9-dimethyl-4-propanoyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one

C18H20N2O2 — CID 748057

IUPAC9,9-dimethyl-4-propanoyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)c1cccc2c1N=CC1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C18H20N2O2/c1-4-15(21)11-6-5-7-13-17(11)19-10-12-14(20-13)8-18(2,3)9-16(12)22/h5-7,10,20H,4,8-9H2,1-3H3
InChIKeySWBSRZHHAGZGAQ-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.05
Rot. Bonds2

About 9,9-dimethyl-4-propanoyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one

9,9-dimethyl-4-propanoyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 748057) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 9,9-dimethyl-4-propanoyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9,9-dimethyl-4-propanoyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID748057
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name9,9-dimethyl-4-propanoyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)c1cccc2c1N=CC1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C18H20N2O2/c1-4-15(21)11-6-5-7-13-17(11)19-10-12-14(20-13)8-18(2,3)9-16(12)22/h5-7,10,20H,4,8-9H2,1-3H3
InChIKeySWBSRZHHAGZGAQ-UHFFFAOYSA-N
XLogP4.05
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-4-propanoyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9,9-dimethyl-4-propanoyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one (CID 748057) is 9,9-dimethyl-4-propanoyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9,9-dimethyl-4-propanoyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9,9-dimethyl-4-propanoyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one is CCC(=O)c1cccc2c1N=CC1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 9,9-dimethyl-4-propanoyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is SWBSRZHHAGZGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-4-15(21)11-6-5-7-13-17(11)19-10-12-14(20-13)8-18(2,3)9-16(12)22/h5-7,10,20H,4,8-9H2,1-3H3.
What are the key properties of 9,9-dimethyl-4-propanoyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one?
9,9-dimethyl-4-propanoyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 296.37 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-4-propanoyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 748057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).