(6S)-N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide

C20H16Cl2FN3O2 — CID 99753891

IUPAC(6S)-N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1cc2n(n1)C[C@H](c1ccc(Cl)cc1)OC2
InChIInChI=1S/C20H16Cl2FN3O2/c21-14-4-2-13(3-5-14)19-10-26-15(11-28-19)8-18(25-26)20(27)24-9-12-1-6-17(23)16(22)7-12/h1-8,19H,9-11H2,(H,24,27)/t19-/m1/s1
InChIKeyMWYUCCIUVKGTOK-LJQANCHMSA-N
MW420.27 g/mol
LogP4.53
Rot. Bonds4

About (6S)-N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide

(6S)-N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (PubChem CID 99753891) has the molecular formula C20H16Cl2FN3O2 and a molecular weight of 420.27 g/mol. Its IUPAC name is (6S)-N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
PubChem CID99753891
Molecular FormulaC20H16Cl2FN3O2
Molecular Weight420.27 g/mol
Exact Mass419.06
IUPAC Name(6S)-N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1cc2n(n1)C[C@H](c1ccc(Cl)cc1)OC2
InChIInChI=1S/C20H16Cl2FN3O2/c21-14-4-2-13(3-5-14)19-10-26-15(11-28-19)8-18(25-26)20(27)24-9-12-1-6-17(23)16(22)7-12/h1-8,19H,9-11H2,(H,24,27)/t19-/m1/s1
InChIKeyMWYUCCIUVKGTOK-LJQANCHMSA-N
XLogP4.53
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-chlorophenyl)-N-[(4-ethylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 91889807
(6S)-N-benzyl-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 99744913
6-(4-chlorophenyl)-N-ethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 91889794
6-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 91889816
6-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 91889818
(6R)-6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 99745240
(6S)-6-(4-chlorophenyl)-N-cyclopropyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 99738797
6-(4-fluorophenyl)-N-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 91894491
N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 91889759
(6S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 125127965
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 91894496
6-(4-chlorophenyl)-N-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 91889743

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of (6S)-N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (CID 99753891) is (6S)-N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for (6S)-N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for (6S)-N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is O=C(NCc1ccc(F)c(Cl)c1)c1cc2n(n1)C[C@H](c1ccc(Cl)cc1)OC2.
What is the InChIKey of (6S)-N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is MWYUCCIUVKGTOK-LJQANCHMSA-N. The full InChI is InChI=1S/C20H16Cl2FN3O2/c21-14-4-2-13(3-5-14)19-10-26-15(11-28-19)8-18(25-26)20(27)24-9-12-1-6-17(23)16(22)7-12/h1-8,19H,9-11H2,(H,24,27)/t19-/m1/s1.
What are the key properties of (6S)-N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
(6S)-N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 420.27 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 99753891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).