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

C27H34N4O5 — CID 145066636

IUPAC7,8-dimethoxy-N,4-dimethyl-1-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(C(=O)NCC3CCOCC3)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C27H34N4O5/c1-17-13-21-14-23(34-3)24(35-4)15-22(21)25(30-31(17)27(33)28-2)19-5-7-20(8-6-19)26(32)29-16-18-9-11-36-12-10-18/h5-8,14-15,17-18H,9-13,16H2,1-4H3,(H,28,33)(H,29,32)
InChIKeyVXKRDYJKMXADEL-UHFFFAOYSA-N
MW494.59 g/mol
LogP3.20
Rot. Bonds6

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

7,8-dimethoxy-N,4-dimethyl-1-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 145066636) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is 7,8-dimethoxy-N,4-dimethyl-1-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name7,8-dimethoxy-N,4-dimethyl-1-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID145066636
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Name7,8-dimethoxy-N,4-dimethyl-1-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(C(=O)NCC3CCOCC3)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C27H34N4O5/c1-17-13-21-14-23(34-3)24(35-4)15-22(21)25(30-31(17)27(33)28-2)19-5-7-20(8-6-19)26(32)29-16-18-9-11-36-12-10-18/h5-8,14-15,17-18H,9-13,16H2,1-4H3,(H,28,33)(H,29,32)
InChIKeyVXKRDYJKMXADEL-UHFFFAOYSA-N
XLogP3.20
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-1-[4-(cyanomethylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066579
1-[4-(cyclopropylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066630
4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
CID 145066683
4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
CID 145066603
7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpentan-2-ylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066585
1-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066582
(4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(2-methyl-3-pyridinyl)carbamoyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066658
1-[4-[(2-carbamoylphenyl)carbamoyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066600
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 73293792
(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[4-(methylcarbamoyl)piperidin-1-yl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237418
(4S)-1-(4-amino-3-methylphenyl)-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 59829051
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 123888539

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-N,4-dimethyl-1-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 7,8-dimethoxy-N,4-dimethyl-1-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 145066636) is 7,8-dimethoxy-N,4-dimethyl-1-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 7,8-dimethoxy-N,4-dimethyl-1-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 7,8-dimethoxy-N,4-dimethyl-1-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(C(=O)NCC3CCOCC3)cc2)c2cc(OC)c(OC)cc2CC1C.
What is the InChIKey of 7,8-dimethoxy-N,4-dimethyl-1-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is VXKRDYJKMXADEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-17-13-21-14-23(34-3)24(35-4)15-22(21)25(30-31(17)27(33)28-2)19-5-7-20(8-6-19)26(32)29-16-18-9-11-36-12-10-18/h5-8,14-15,17-18H,9-13,16H2,1-4H3,(H,28,33)(H,29,32).
What are the key properties of 7,8-dimethoxy-N,4-dimethyl-1-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
7,8-dimethoxy-N,4-dimethyl-1-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 494.59 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-N,4-dimethyl-1-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 145066636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).