N-[(3R)-6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3-carboxamide

C19H18FN5O3S — CID 139444380

IUPACN-[(3R)-6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1cc(F)c2c(c1)OC[C@@H](NC(=O)c1n[nH]c(Cc3ccc(C)s3)n1)C(=O)N2
InChIInChI=1S/C19H18FN5O3S/c1-9-5-12(20)16-14(6-9)28-8-13(18(26)23-16)21-19(27)17-22-15(24-25-17)7-11-4-3-10(2)29-11/h3-6,13H,7-8H2,1-2H3,(H,21,27)(H,23,26)(H,22,24,25)/t13-/m1/s1
InChIKeyVHXIOCQJWSNKIM-CYBMUJFWSA-N
MW415.45 g/mol
LogP2.34
Rot. Bonds4

About N-[(3R)-6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3-carboxamide

N-[(3R)-6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 139444380) has the molecular formula C19H18FN5O3S and a molecular weight of 415.45 g/mol. Its IUPAC name is N-[(3R)-6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID139444380
Molecular FormulaC19H18FN5O3S
Molecular Weight415.45 g/mol
Exact Mass415.11
IUPAC NameN-[(3R)-6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1cc(F)c2c(c1)OC[C@@H](NC(=O)c1n[nH]c(Cc3ccc(C)s3)n1)C(=O)N2
InChIInChI=1S/C19H18FN5O3S/c1-9-5-12(20)16-14(6-9)28-8-13(18(26)23-16)21-19(27)17-22-15(24-25-17)7-11-4-3-10(2)29-11/h3-6,13H,7-8H2,1-2H3,(H,21,27)(H,23,26)(H,22,24,25)/t13-/m1/s1
InChIKeyVHXIOCQJWSNKIM-CYBMUJFWSA-N
XLogP2.34
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(3R)-6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3-carboxamide (CID 139444380) is N-[(3R)-6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(3R)-6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(3R)-6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3-carboxamide is Cc1cc(F)c2c(c1)OC[C@@H](NC(=O)c1n[nH]c(Cc3ccc(C)s3)n1)C(=O)N2.
What is the InChIKey of N-[(3R)-6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is VHXIOCQJWSNKIM-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18FN5O3S/c1-9-5-12(20)16-14(6-9)28-8-13(18(26)23-16)21-19(27)17-22-15(24-25-17)7-11-4-3-10(2)29-11/h3-6,13H,7-8H2,1-2H3,(H,21,27)(H,23,26)(H,22,24,25)/t13-/m1/s1.
What are the key properties of N-[(3R)-6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
N-[(3R)-6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 139444380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).