(3R,5S)-1-benzyl-6-fluoro-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide

C23H24FN5O — CID 134133339

IUPAC(3R,5S)-1-benzyl-6-fluoro-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide
SMILESC[C@@H]1CN(Cc2ccccc2)c2cncc(F)c2[C@H](C)N1C(=O)Nc1cccnc1
InChIInChI=1S/C23H24FN5O/c1-16-14-28(15-18-7-4-3-5-8-18)21-13-26-12-20(24)22(21)17(2)29(16)23(30)27-19-9-6-10-25-11-19/h3-13,16-17H,14-15H2,1-2H3,(H,27,30)/t16-,17+/m1/s1
InChIKeyBUHSWYIQMNHKRJ-SJORKVTESA-N
MW405.48 g/mol
LogP4.62
Rot. Bonds3

About (3R,5S)-1-benzyl-6-fluoro-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide

(3R,5S)-1-benzyl-6-fluoro-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide (PubChem CID 134133339) has the molecular formula C23H24FN5O and a molecular weight of 405.48 g/mol. Its IUPAC name is (3R,5S)-1-benzyl-6-fluoro-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide.

Molecular Properties

Compound Name(3R,5S)-1-benzyl-6-fluoro-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide
PubChem CID134133339
Molecular FormulaC23H24FN5O
Molecular Weight405.48 g/mol
Exact Mass405.20
IUPAC Name(3R,5S)-1-benzyl-6-fluoro-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide
SMILESC[C@@H]1CN(Cc2ccccc2)c2cncc(F)c2[C@H](C)N1C(=O)Nc1cccnc1
InChIInChI=1S/C23H24FN5O/c1-16-14-28(15-18-7-4-3-5-8-18)21-13-26-12-20(24)22(21)17(2)29(16)23(30)27-19-9-6-10-25-11-19/h3-13,16-17H,14-15H2,1-2H3,(H,27,30)/t16-,17+/m1/s1
InChIKeyBUHSWYIQMNHKRJ-SJORKVTESA-N
XLogP4.62
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,5S)-1-benzyl-6-fluoro-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-benzyl-6-fluoro-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide?
The IUPAC name of (3R,5S)-1-benzyl-6-fluoro-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide (CID 134133339) is (3R,5S)-1-benzyl-6-fluoro-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide.
What is the SMILES notation for (3R,5S)-1-benzyl-6-fluoro-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide?
The canonical SMILES for (3R,5S)-1-benzyl-6-fluoro-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide is C[C@@H]1CN(Cc2ccccc2)c2cncc(F)c2[C@H](C)N1C(=O)Nc1cccnc1.
What is the InChIKey of (3R,5S)-1-benzyl-6-fluoro-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide?
The InChIKey is BUHSWYIQMNHKRJ-SJORKVTESA-N. The full InChI is InChI=1S/C23H24FN5O/c1-16-14-28(15-18-7-4-3-5-8-18)21-13-26-12-20(24)22(21)17(2)29(16)23(30)27-19-9-6-10-25-11-19/h3-13,16-17H,14-15H2,1-2H3,(H,27,30)/t16-,17+/m1/s1.
What are the key properties of (3R,5S)-1-benzyl-6-fluoro-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide?
(3R,5S)-1-benzyl-6-fluoro-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-benzyl-6-fluoro-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide is sourced from PubChem (CID 134133339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).