N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide

C20H17ClFN5O2 — CID 118557558

IUPACN-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CCc2ccc(Cl)cc2NC1=O)c1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C20H17ClFN5O2/c21-13-5-3-12-4-8-15(19(28)24-16(12)10-13)23-20(29)18-25-17(26-27-18)9-11-1-6-14(22)7-2-11/h1-3,5-7,10,15H,4,8-9H2,(H,23,29)(H,24,28)(H,25,26,27)/t15-/m0/s1
InChIKeyLZEITAGBMRBJDP-HNNXBMFYSA-N
MW413.84 g/mol
LogP2.87
Rot. Bonds4

About N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide

N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 118557558) has the molecular formula C20H17ClFN5O2 and a molecular weight of 413.84 g/mol. Its IUPAC name is N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID118557558
Molecular FormulaC20H17ClFN5O2
Molecular Weight413.84 g/mol
Exact Mass413.11
IUPAC NameN-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CCc2ccc(Cl)cc2NC1=O)c1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C20H17ClFN5O2/c21-13-5-3-12-4-8-15(19(28)24-16(12)10-13)23-20(29)18-25-17(26-27-18)9-11-1-6-14(22)7-2-11/h1-3,5-7,10,15H,4,8-9H2,(H,23,29)(H,24,28)(H,25,26,27)/t15-/m0/s1
InChIKeyLZEITAGBMRBJDP-HNNXBMFYSA-N
XLogP2.87
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (CID 118557558) is N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is O=C(N[C@H]1CCc2ccc(Cl)cc2NC1=O)c1n[nH]c(Cc2ccc(F)cc2)n1.
What is the InChIKey of N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is LZEITAGBMRBJDP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H17ClFN5O2/c21-13-5-3-12-4-8-15(19(28)24-16(12)10-13)23-20(29)18-25-17(26-27-18)9-11-1-6-14(22)7-2-11/h1-3,5-7,10,15H,4,8-9H2,(H,23,29)(H,24,28)(H,25,26,27)/t15-/m0/s1.
What are the key properties of N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 413.84 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 118557558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).