5-(cyclopentylmethyl)-N-[(3S)-6-fluoro-8-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C19H23FN6O2 — CID 118557262

IUPAC5-(cyclopentylmethyl)-N-[(3S)-6-fluoro-8-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1cc(F)c2c(c1)NC[C@H](NC(=O)c1n[nH]c(CC3CCCC3)n1)C(=O)N2
InChIInChI=1S/C19H23FN6O2/c1-10-6-12(20)16-13(7-10)21-9-14(18(27)24-16)22-19(28)17-23-15(25-26-17)8-11-4-2-3-5-11/h6-7,11,14,21H,2-5,8-9H2,1H3,(H,22,28)(H,24,27)(H,23,25,26)/t14-/m0/s1
InChIKeyBIVWGHCVHMQGSR-AWEZNQCLSA-N
MW386.43 g/mol
LogP2.15
Rot. Bonds4

About 5-(cyclopentylmethyl)-N-[(3S)-6-fluoro-8-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-(cyclopentylmethyl)-N-[(3S)-6-fluoro-8-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 118557262) has the molecular formula C19H23FN6O2 and a molecular weight of 386.43 g/mol. Its IUPAC name is 5-(cyclopentylmethyl)-N-[(3S)-6-fluoro-8-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(cyclopentylmethyl)-N-[(3S)-6-fluoro-8-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID118557262
Molecular FormulaC19H23FN6O2
Molecular Weight386.43 g/mol
Exact Mass386.19
IUPAC Name5-(cyclopentylmethyl)-N-[(3S)-6-fluoro-8-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1cc(F)c2c(c1)NC[C@H](NC(=O)c1n[nH]c(CC3CCCC3)n1)C(=O)N2
InChIInChI=1S/C19H23FN6O2/c1-10-6-12(20)16-13(7-10)21-9-14(18(27)24-16)22-19(28)17-23-15(25-26-17)8-11-4-2-3-5-11/h6-7,11,14,21H,2-5,8-9H2,1H3,(H,22,28)(H,24,27)(H,23,25,26)/t14-/m0/s1
InChIKeyBIVWGHCVHMQGSR-AWEZNQCLSA-N
XLogP2.15
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-(cyclopentylmethyl)-N-[(3S)-6-fluoro-8-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopentylmethyl)-N-[(3S)-6-fluoro-8-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(cyclopentylmethyl)-N-[(3S)-6-fluoro-8-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 118557262) is 5-(cyclopentylmethyl)-N-[(3S)-6-fluoro-8-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(cyclopentylmethyl)-N-[(3S)-6-fluoro-8-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(cyclopentylmethyl)-N-[(3S)-6-fluoro-8-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is Cc1cc(F)c2c(c1)NC[C@H](NC(=O)c1n[nH]c(CC3CCCC3)n1)C(=O)N2.
What is the InChIKey of 5-(cyclopentylmethyl)-N-[(3S)-6-fluoro-8-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is BIVWGHCVHMQGSR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23FN6O2/c1-10-6-12(20)16-13(7-10)21-9-14(18(27)24-16)22-19(28)17-23-15(25-26-17)8-11-4-2-3-5-11/h6-7,11,14,21H,2-5,8-9H2,1H3,(H,22,28)(H,24,27)(H,23,25,26)/t14-/m0/s1.
What are the key properties of 5-(cyclopentylmethyl)-N-[(3S)-6-fluoro-8-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-(cyclopentylmethyl)-N-[(3S)-6-fluoro-8-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 386.43 g/mol, XLogP of 2.15, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopentylmethyl)-N-[(3S)-6-fluoro-8-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 118557262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).