7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C27H29N3O3 — CID 73293792

IUPAC7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(-c3ccccc3C)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C27H29N3O3/c1-17-8-6-7-9-22(17)19-10-12-20(13-11-19)26-23-16-25(33-5)24(32-4)15-21(23)14-18(2)30(29-26)27(31)28-3/h6-13,15-16,18H,14H2,1-5H3,(H,28,31)
InChIKeyKLQIEXSZUUTJQX-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.02
Rot. Bonds4

About 7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 73293792) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID73293792
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(-c3ccccc3C)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C27H29N3O3/c1-17-8-6-7-9-22(17)19-10-12-20(13-11-19)26-23-16-25(33-5)24(32-4)15-21(23)14-18(2)30(29-26)27(31)28-3/h6-13,15-16,18H,14H2,1-5H3,(H,28,31)
InChIKeyKLQIEXSZUUTJQX-UHFFFAOYSA-N
XLogP5.02
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 73293792) is 7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(-c3ccccc3C)cc2)c2cc(OC)c(OC)cc2CC1C.
What is the InChIKey of 7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is KLQIEXSZUUTJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-17-8-6-7-9-22(17)19-10-12-20(13-11-19)26-23-16-25(33-5)24(32-4)15-21(23)14-18(2)30(29-26)27(31)28-3/h6-13,15-16,18H,14H2,1-5H3,(H,28,31).
What are the key properties of 7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 73293792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).