7,8-dimethoxy-N,4-dimethyl-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C27H33N5O4 — CID 145066559

IUPAC7,8-dimethoxy-N,4-dimethyl-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(C(=O)N3C[C@@H]4C[C@H]3CN4C)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C27H33N5O4/c1-16-10-19-11-23(35-4)24(36-5)13-22(19)25(29-32(16)27(34)28-2)17-6-8-18(9-7-17)26(33)31-15-20-12-21(31)14-30(20)3/h6-9,11,13,16,20-21H,10,12,14-15H2,1-5H3,(H,28,34)/t16?,20-,21-/m0/s1
InChIKeyUDUSFZFRAQHUKN-ZMAUEPLISA-N
MW491.59 g/mol
LogP2.57
Rot. Bonds4

About 7,8-dimethoxy-N,4-dimethyl-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

7,8-dimethoxy-N,4-dimethyl-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 145066559) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 7,8-dimethoxy-N,4-dimethyl-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name7,8-dimethoxy-N,4-dimethyl-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID145066559
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name7,8-dimethoxy-N,4-dimethyl-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(C(=O)N3C[C@@H]4C[C@H]3CN4C)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C27H33N5O4/c1-16-10-19-11-23(35-4)24(36-5)13-22(19)25(29-32(16)27(34)28-2)17-6-8-18(9-7-17)26(33)31-15-20-12-21(31)14-30(20)3/h6-9,11,13,16,20-21H,10,12,14-15H2,1-5H3,(H,28,34)/t16?,20-,21-/m0/s1
InChIKeyUDUSFZFRAQHUKN-ZMAUEPLISA-N
XLogP2.57
TPSA86.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7,8-dimethoxy-N,4-dimethyl-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide with MolForge

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Related Compounds

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
1-[4-(cyclopropylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066630
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)-1-[4-(cyanomethylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066579
1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066596
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
7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpentan-2-ylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066585
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 73293792
(4S)-1-(4-amino-3-methylphenyl)-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 59829051
1-[3-fluoro-4-(4-fluorophenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237552
1-[4-(3-fluoro-5-methylphenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237305

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-N,4-dimethyl-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 7,8-dimethoxy-N,4-dimethyl-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 145066559) is 7,8-dimethoxy-N,4-dimethyl-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 7,8-dimethoxy-N,4-dimethyl-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 7,8-dimethoxy-N,4-dimethyl-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(C(=O)N3C[C@@H]4C[C@H]3CN4C)cc2)c2cc(OC)c(OC)cc2CC1C.
What is the InChIKey of 7,8-dimethoxy-N,4-dimethyl-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is UDUSFZFRAQHUKN-ZMAUEPLISA-N. The full InChI is InChI=1S/C27H33N5O4/c1-16-10-19-11-23(35-4)24(36-5)13-22(19)25(29-32(16)27(34)28-2)17-6-8-18(9-7-17)26(33)31-15-20-12-21(31)14-30(20)3/h6-9,11,13,16,20-21H,10,12,14-15H2,1-5H3,(H,28,34)/t16?,20-,21-/m0/s1.
What are the key properties of 7,8-dimethoxy-N,4-dimethyl-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
7,8-dimethoxy-N,4-dimethyl-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 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-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 145066559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).