N-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-7-phenyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine-9-carboxamide

C26H24FN5O — CID 126564483

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-7-phenyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine-9-carboxamide
SMILESCc1nnn2c1-c1ccc(C(=O)N[C@@H](C)c3ccc(F)cc3)cc1N(c1ccccc1)CC2
InChIInChI=1S/C26H24FN5O/c1-17(19-8-11-21(27)12-9-19)28-26(33)20-10-13-23-24(16-20)31(22-6-4-3-5-7-22)14-15-32-25(23)18(2)29-30-32/h3-13,16-17H,14-15H2,1-2H3,(H,28,33)/t17-/m0/s1
InChIKeySNGNCZZQXBBFQK-KRWDZBQOSA-N
MW441.51 g/mol
LogP5.04
Rot. Bonds4

About N-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-7-phenyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine-9-carboxamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-7-phenyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine-9-carboxamide (PubChem CID 126564483) has the molecular formula C26H24FN5O and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-7-phenyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-7-phenyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine-9-carboxamide
PubChem CID126564483
Molecular FormulaC26H24FN5O
Molecular Weight441.51 g/mol
Exact Mass441.20
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-7-phenyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine-9-carboxamide
SMILESCc1nnn2c1-c1ccc(C(=O)N[C@@H](C)c3ccc(F)cc3)cc1N(c1ccccc1)CC2
InChIInChI=1S/C26H24FN5O/c1-17(19-8-11-21(27)12-9-19)28-26(33)20-10-13-23-24(16-20)31(22-6-4-3-5-7-22)14-15-32-25(23)18(2)29-30-32/h3-13,16-17H,14-15H2,1-2H3,(H,28,33)/t17-/m0/s1
InChIKeySNGNCZZQXBBFQK-KRWDZBQOSA-N
XLogP5.04
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-7-phenyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine-9-carboxamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-7-phenyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine-9-carboxamide (CID 126564483) is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-7-phenyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine-9-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-7-phenyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine-9-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-7-phenyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine-9-carboxamide is Cc1nnn2c1-c1ccc(C(=O)N[C@@H](C)c3ccc(F)cc3)cc1N(c1ccccc1)CC2.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-7-phenyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine-9-carboxamide?
The InChIKey is SNGNCZZQXBBFQK-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H24FN5O/c1-17(19-8-11-21(27)12-9-19)28-26(33)20-10-13-23-24(16-20)31(22-6-4-3-5-7-22)14-15-32-25(23)18(2)29-30-32/h3-13,16-17H,14-15H2,1-2H3,(H,28,33)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-7-phenyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine-9-carboxamide?
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-7-phenyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine-9-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-7-phenyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 126564483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).