[1-(3-chlorophenyl)triazol-4-yl]-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

C19H17ClN4O3 — CID 99823947

IUPAC[1-(3-chlorophenyl)triazol-4-yl]-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCOc1ccc2c(c1)N(C(=O)c1cn(-c3cccc(Cl)c3)nn1)C[C@H](C)O2
InChIInChI=1S/C19H17ClN4O3/c1-12-10-23(17-9-15(26-2)6-7-18(17)27-12)19(25)16-11-24(22-21-16)14-5-3-4-13(20)8-14/h3-9,11-12H,10H2,1-2H3/t12-/m0/s1
InChIKeyAGVXRYVSICXPTE-LBPRGKRZSA-N
MW384.82 g/mol
LogP3.36
Rot. Bonds3

About [1-(3-chlorophenyl)triazol-4-yl]-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

[1-(3-chlorophenyl)triazol-4-yl]-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (PubChem CID 99823947) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is [1-(3-chlorophenyl)triazol-4-yl]-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.

Molecular Properties

Compound Name[1-(3-chlorophenyl)triazol-4-yl]-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
PubChem CID99823947
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name[1-(3-chlorophenyl)triazol-4-yl]-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCOc1ccc2c(c1)N(C(=O)c1cn(-c3cccc(Cl)c3)nn1)C[C@H](C)O2
InChIInChI=1S/C19H17ClN4O3/c1-12-10-23(17-9-15(26-2)6-7-18(17)27-12)19(25)16-11-24(22-21-16)14-5-3-4-13(20)8-14/h3-9,11-12H,10H2,1-2H3/t12-/m0/s1
InChIKeyAGVXRYVSICXPTE-LBPRGKRZSA-N
XLogP3.36
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-chloro-4-pyridinyl)-[(2R)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 129370455
(4-ethoxy-1-phenylpyrazol-3-yl)-[(2R)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 124607162
[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone
CID 99816977
[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 99816982
azepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone
CID 20973782
2,2,2-trifluoro-1-[1-(3-methoxyphenyl)triazol-4-yl]ethanone
CID 62580870
N-[4-(6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-2-pyridinyl]cyclopropanecarboxamide
CID 138997436
1-[4-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]phenyl]cyclopropane-1-carbonitrile
CID 124615412
1-[(3S)-4-[1-(3-chlorophenyl)triazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 166416982
6-chloro-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521456
N-(2-fluorophenyl)-1-(3-methoxyphenyl)triazole-4-carboxamide
CID 154801343
ethyl 3-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]benzoate
CID 22521462

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)triazol-4-yl]-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The IUPAC name of [1-(3-chlorophenyl)triazol-4-yl]-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (CID 99823947) is [1-(3-chlorophenyl)triazol-4-yl]-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.
What is the SMILES notation for [1-(3-chlorophenyl)triazol-4-yl]-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The canonical SMILES for [1-(3-chlorophenyl)triazol-4-yl]-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is COc1ccc2c(c1)N(C(=O)c1cn(-c3cccc(Cl)c3)nn1)C[C@H](C)O2.
What is the InChIKey of [1-(3-chlorophenyl)triazol-4-yl]-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The InChIKey is AGVXRYVSICXPTE-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-12-10-23(17-9-15(26-2)6-7-18(17)27-12)19(25)16-11-24(22-21-16)14-5-3-4-13(20)8-14/h3-9,11-12H,10H2,1-2H3/t12-/m0/s1.
What are the key properties of [1-(3-chlorophenyl)triazol-4-yl]-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
[1-(3-chlorophenyl)triazol-4-yl]-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone has a molecular weight of 384.82 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)triazol-4-yl]-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is sourced from PubChem (CID 99823947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).