(3R,5S)-N,1-dibenzyl-7-chloro-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide

C25H27ClN4O — CID 134156465

IUPAC(3R,5S)-N,1-dibenzyl-7-chloro-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide
SMILESC[C@@H]1CN(Cc2ccccc2)c2cnc(Cl)cc2[C@H](C)N1C(=O)NCc1ccccc1
InChIInChI=1S/C25H27ClN4O/c1-18-16-29(17-21-11-7-4-8-12-21)23-15-27-24(26)13-22(23)19(2)30(18)25(31)28-14-20-9-5-3-6-10-20/h3-13,15,18-19H,14,16-17H2,1-2H3,(H,28,31)/t18-,19+/m1/s1
InChIKeySKMGZKUUBGORJW-MOPGFXCFSA-N
MW434.97 g/mol
LogP5.42
Rot. Bonds4

About (3R,5S)-N,1-dibenzyl-7-chloro-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide

(3R,5S)-N,1-dibenzyl-7-chloro-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide (PubChem CID 134156465) has the molecular formula C25H27ClN4O and a molecular weight of 434.97 g/mol. Its IUPAC name is (3R,5S)-N,1-dibenzyl-7-chloro-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N,1-dibenzyl-7-chloro-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide
PubChem CID134156465
Molecular FormulaC25H27ClN4O
Molecular Weight434.97 g/mol
Exact Mass434.19
IUPAC Name(3R,5S)-N,1-dibenzyl-7-chloro-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide
SMILESC[C@@H]1CN(Cc2ccccc2)c2cnc(Cl)cc2[C@H](C)N1C(=O)NCc1ccccc1
InChIInChI=1S/C25H27ClN4O/c1-18-16-29(17-21-11-7-4-8-12-21)23-15-27-24(26)13-22(23)19(2)30(18)25(31)28-14-20-9-5-3-6-10-20/h3-13,15,18-19H,14,16-17H2,1-2H3,(H,28,31)/t18-,19+/m1/s1
InChIKeySKMGZKUUBGORJW-MOPGFXCFSA-N
XLogP5.42
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.97
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N,1-dibenzyl-7-chloro-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide?
The IUPAC name of (3R,5S)-N,1-dibenzyl-7-chloro-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide (CID 134156465) is (3R,5S)-N,1-dibenzyl-7-chloro-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide.
What is the SMILES notation for (3R,5S)-N,1-dibenzyl-7-chloro-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide?
The canonical SMILES for (3R,5S)-N,1-dibenzyl-7-chloro-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide is C[C@@H]1CN(Cc2ccccc2)c2cnc(Cl)cc2[C@H](C)N1C(=O)NCc1ccccc1.
What is the InChIKey of (3R,5S)-N,1-dibenzyl-7-chloro-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide?
The InChIKey is SKMGZKUUBGORJW-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H27ClN4O/c1-18-16-29(17-21-11-7-4-8-12-21)23-15-27-24(26)13-22(23)19(2)30(18)25(31)28-14-20-9-5-3-6-10-20/h3-13,15,18-19H,14,16-17H2,1-2H3,(H,28,31)/t18-,19+/m1/s1.
What are the key properties of (3R,5S)-N,1-dibenzyl-7-chloro-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide?
(3R,5S)-N,1-dibenzyl-7-chloro-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide has a molecular weight of 434.97 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N,1-dibenzyl-7-chloro-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide is sourced from PubChem (CID 134156465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).