(3S)-8-fluoro-N-methoxy-N-methyl-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide

C19H18FN3O3 — CID 87463285

IUPAC(3S)-8-fluoro-N-methoxy-N-methyl-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide
SMILESCON(C)C(=O)C1=NN2c3cc(F)ccc3OCC2[C@@H]1c1ccccc1
InChIInChI=1S/C19H18FN3O3/c1-22(25-2)19(24)18-17(12-6-4-3-5-7-12)15-11-26-16-9-8-13(20)10-14(16)23(15)21-18/h3-10,15,17H,11H2,1-2H3/t15?,17-/m0/s1
InChIKeyQDHNFVMMCCKHLI-LWKPJOBUSA-N
MW355.37 g/mol
LogP2.57
Rot. Bonds3

About (3S)-8-fluoro-N-methoxy-N-methyl-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide

(3S)-8-fluoro-N-methoxy-N-methyl-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide (PubChem CID 87463285) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is (3S)-8-fluoro-N-methoxy-N-methyl-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(3S)-8-fluoro-N-methoxy-N-methyl-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide
PubChem CID87463285
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name(3S)-8-fluoro-N-methoxy-N-methyl-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide
SMILESCON(C)C(=O)C1=NN2c3cc(F)ccc3OCC2[C@@H]1c1ccccc1
InChIInChI=1S/C19H18FN3O3/c1-22(25-2)19(24)18-17(12-6-4-3-5-7-12)15-11-26-16-9-8-13(20)10-14(16)23(15)21-18/h3-10,15,17H,11H2,1-2H3/t15?,17-/m0/s1
InChIKeyQDHNFVMMCCKHLI-LWKPJOBUSA-N
XLogP2.57
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-fluoro-N-methoxy-N-methyl-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide
CID 73045539
1-[(3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]propan-1-one
CID 143191360
1-[(3R,3aR)-8-chloro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
CID 11587908
N-methoxy-N-methyl-2,4-diphenyl-3,4-dihydropyrazole-5-carboxamide
CID 59664786
2-(2,5-difluorophenyl)-3-morpholin-4-yl-4-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 69299532
(3S,3aS)-N-[2-(dimethylamino)ethyl]-8-fluoro-N-methyl-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
CID 24784493
1-[(3R,3aR)-3-[3-(4-acetylpiperazin-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
CID 11662966
(7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid
CID 90345137
7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 84621517
(5R,7R)-7-fluoro-N-methoxy-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 137412416
(3S,3aS)-8-fluoro-N-(2-methylpropyl)-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
CID 68595105
1-[(3S,3aS)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-8-fluoro-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
CID 11627449

Frequently Asked Questions

What is the IUPAC name of (3S)-8-fluoro-N-methoxy-N-methyl-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide?
The IUPAC name of (3S)-8-fluoro-N-methoxy-N-methyl-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide (CID 87463285) is (3S)-8-fluoro-N-methoxy-N-methyl-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide.
What is the SMILES notation for (3S)-8-fluoro-N-methoxy-N-methyl-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide?
The canonical SMILES for (3S)-8-fluoro-N-methoxy-N-methyl-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide is CON(C)C(=O)C1=NN2c3cc(F)ccc3OCC2[C@@H]1c1ccccc1.
What is the InChIKey of (3S)-8-fluoro-N-methoxy-N-methyl-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide?
The InChIKey is QDHNFVMMCCKHLI-LWKPJOBUSA-N. The full InChI is InChI=1S/C19H18FN3O3/c1-22(25-2)19(24)18-17(12-6-4-3-5-7-12)15-11-26-16-9-8-13(20)10-14(16)23(15)21-18/h3-10,15,17H,11H2,1-2H3/t15?,17-/m0/s1.
What are the key properties of (3S)-8-fluoro-N-methoxy-N-methyl-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide?
(3S)-8-fluoro-N-methoxy-N-methyl-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide has a molecular weight of 355.37 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-fluoro-N-methoxy-N-methyl-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide is sourced from PubChem (CID 87463285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).