(2R)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H28N2O4 — CID 118124141

IUPAC(2R)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(CN2C[C@H](C(=O)N[C@H]3CCCC[C@@H]3O)Oc3ccccc32)cc1
InChIInChI=1S/C23H28N2O4/c1-28-17-12-10-16(11-13-17)14-25-15-22(29-21-9-5-3-7-19(21)25)23(27)24-18-6-2-4-8-20(18)26/h3,5,7,9-13,18,20,22,26H,2,4,6,8,14-15H2,1H3,(H,24,27)/t18-,20-,22+/m0/s1
InChIKeyPCCIABWXSPAERO-RCZSKKKRSA-N
MW396.49 g/mol
LogP2.88
Rot. Bonds5

About (2R)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 118124141) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2R)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID118124141
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(2R)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(CN2C[C@H](C(=O)N[C@H]3CCCC[C@@H]3O)Oc3ccccc32)cc1
InChIInChI=1S/C23H28N2O4/c1-28-17-12-10-16(11-13-17)14-25-15-22(29-21-9-5-3-7-19(21)25)23(27)24-18-6-2-4-8-20(18)26/h3,5,7,9-13,18,20,22,26H,2,4,6,8,14-15H2,1H3,(H,24,27)/t18-,20-,22+/m0/s1
InChIKeyPCCIABWXSPAERO-RCZSKKKRSA-N
XLogP2.88
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

N-(2-hydroxycyclohexyl)-4-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 123522396
4-[(4-bromo-2,6-difluorophenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 123168080
4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 118123957
4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-7-[(2S,3S)-2-hydroxy-3-[[4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 162595658
4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 118124140
N-cyclohexyl-4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-cyclohexyl-4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 144852515
N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[[4-(triazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 123232088
methyl 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate
CID 118123983
methyl 2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate
CID 126645543
(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 97201636
ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162859057
methyl (2S)-4-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8564692

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 118124141) is (2R)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(CN2C[C@H](C(=O)N[C@H]3CCCC[C@@H]3O)Oc3ccccc32)cc1.
What is the InChIKey of (2R)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is PCCIABWXSPAERO-RCZSKKKRSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-28-17-12-10-16(11-13-17)14-25-15-22(29-21-9-5-3-7-19(21)25)23(27)24-18-6-2-4-8-20(18)26/h3,5,7,9-13,18,20,22,26H,2,4,6,8,14-15H2,1H3,(H,24,27)/t18-,20-,22+/m0/s1.
What are the key properties of (2R)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 118124141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).