7-chloro-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C18H24ClN5O2 — CID 125435352

IUPAC7-chloro-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCOc2ccc(Cl)cc2C1)c1ncnn1C
InChIInChI=1S/C18H24ClN5O2/c1-12(2)8-15(17-20-11-21-23(17)3)22-18(25)24-6-7-26-16-5-4-14(19)9-13(16)10-24/h4-5,9,11-12,15H,6-8,10H2,1-3H3,(H,22,25)/t15-/m0/s1
InChIKeyOCYBZBWHAOXGNH-HNNXBMFYSA-N
MW377.88 g/mol
LogP3.16
Rot. Bonds4

About 7-chloro-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

7-chloro-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 125435352) has the molecular formula C18H24ClN5O2 and a molecular weight of 377.88 g/mol. Its IUPAC name is 7-chloro-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID125435352
Molecular FormulaC18H24ClN5O2
Molecular Weight377.88 g/mol
Exact Mass377.16
IUPAC Name7-chloro-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCOc2ccc(Cl)cc2C1)c1ncnn1C
InChIInChI=1S/C18H24ClN5O2/c1-12(2)8-15(17-20-11-21-23(17)3)22-18(25)24-6-7-26-16-5-4-14(19)9-13(16)10-24/h4-5,9,11-12,15H,6-8,10H2,1-3H3,(H,22,25)/t15-/m0/s1
InChIKeyOCYBZBWHAOXGNH-HNNXBMFYSA-N
XLogP3.16
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 7-chloro-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 125435352) is 7-chloro-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 7-chloro-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 7-chloro-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is CC(C)C[C@H](NC(=O)N1CCOc2ccc(Cl)cc2C1)c1ncnn1C.
What is the InChIKey of 7-chloro-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is OCYBZBWHAOXGNH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24ClN5O2/c1-12(2)8-15(17-20-11-21-23(17)3)22-18(25)24-6-7-26-16-5-4-14(19)9-13(16)10-24/h4-5,9,11-12,15H,6-8,10H2,1-3H3,(H,22,25)/t15-/m0/s1.
What are the key properties of 7-chloro-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
7-chloro-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 377.88 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 125435352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).