8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-1,4-benzoxazine-2-carboxamide

C22H24FN3O3 — CID 134574650

IUPAC8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(CN2C=C(C(=O)N[C@H]3CCCC[C@@H]3O)Oc3c(F)cccc32)cn1
InChIInChI=1S/C22H24FN3O3/c1-14-9-10-15(11-24-14)12-26-13-20(29-21-16(23)5-4-7-18(21)26)22(28)25-17-6-2-3-8-19(17)27/h4-5,7,9-11,13,17,19,27H,2-3,6,8,12H2,1H3,(H,25,28)/t17-,19-/m0/s1
InChIKeyNXUYVLQPQOAIMI-HKUYNNGSSA-N
MW397.45 g/mol
LogP3.19
Rot. Bonds4

About 8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-1,4-benzoxazine-2-carboxamide

8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-1,4-benzoxazine-2-carboxamide (PubChem CID 134574650) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-1,4-benzoxazine-2-carboxamide
PubChem CID134574650
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(CN2C=C(C(=O)N[C@H]3CCCC[C@@H]3O)Oc3c(F)cccc32)cn1
InChIInChI=1S/C22H24FN3O3/c1-14-9-10-15(11-24-14)12-26-13-20(29-21-16(23)5-4-7-18(21)26)22(28)25-17-6-2-3-8-19(17)27/h4-5,7,9-11,13,17,19,27H,2-3,6,8,12H2,1H3,(H,25,28)/t17-,19-/m0/s1
InChIKeyNXUYVLQPQOAIMI-HKUYNNGSSA-N
XLogP3.19
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-1,4-benzoxazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

8-fluoro-4-[(2-fluorophenyl)methyl]-N-(3-hydroxypiperidin-4-yl)-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 134562187
tert-butyl 4-[[4-[(2,3-difluorophenyl)methyl]-8-fluoro-1,4-benzoxazine-2-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate
CID 134562200
1-fluoro-N-(2-hydroxycyclohexyl)-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 122668773
2-chloro-3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
CID 104956755
2-fluoro-6-hydroxy-N-(2-hydroxycyclohexyl)benzamide
CID 104920401
1-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
CID 135312988
7-fluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-3-methyl-1-benzofuran-2-carboxamide
CID 104927239
4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide;N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 161242138
4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide
CID 121482836
2,3,4,5,6-pentafluoro-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 102739213
N-(2-hydroxycyclohexyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 123495470
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

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-1,4-benzoxazine-2-carboxamide (CID 134574650) is 8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-1,4-benzoxazine-2-carboxamide is Cc1ccc(CN2C=C(C(=O)N[C@H]3CCCC[C@@H]3O)Oc3c(F)cccc32)cn1.
What is the InChIKey of 8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-1,4-benzoxazine-2-carboxamide?
The InChIKey is NXUYVLQPQOAIMI-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-14-9-10-15(11-24-14)12-26-13-20(29-21-16(23)5-4-7-18(21)26)22(28)25-17-6-2-3-8-19(17)27/h4-5,7,9-11,13,17,19,27H,2-3,6,8,12H2,1H3,(H,25,28)/t17-,19-/m0/s1.
What are the key properties of 8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-1,4-benzoxazine-2-carboxamide?
8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-1,4-benzoxazine-2-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 134574650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).