(6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

C17H16ClF2N3O2 — CID 137497759

IUPAC(6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCc1cc(Cl)c(F)cc1-c1c(C(=O)NC2CC2)nn2c1OC[C@@H](F)C2
InChIInChI=1S/C17H16ClF2N3O2/c1-8-4-12(18)13(20)5-11(8)14-15(16(24)21-10-2-3-10)22-23-6-9(19)7-25-17(14)23/h4-5,9-10H,2-3,6-7H2,1H3,(H,21,24)/t9-/m0/s1
InChIKeyDJQNRDCGWWXDHA-VIFPVBQESA-N
MW367.78 g/mol
LogP3.27
Rot. Bonds3

About (6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

(6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 137497759) has the molecular formula C17H16ClF2N3O2 and a molecular weight of 367.78 g/mol. Its IUPAC name is (6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

Compound Name(6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
PubChem CID137497759
Molecular FormulaC17H16ClF2N3O2
Molecular Weight367.78 g/mol
Exact Mass367.09
IUPAC Name(6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCc1cc(Cl)c(F)cc1-c1c(C(=O)NC2CC2)nn2c1OC[C@@H](F)C2
InChIInChI=1S/C17H16ClF2N3O2/c1-8-4-12(18)13(20)5-11(8)14-15(16(24)21-10-2-3-10)22-23-6-9(19)7-25-17(14)23/h4-5,9-10H,2-3,6-7H2,1H3,(H,21,24)/t9-/m0/s1
InChIKeyDJQNRDCGWWXDHA-VIFPVBQESA-N
XLogP3.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.78
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of (6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 137497759) is (6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for (6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for (6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is Cc1cc(Cl)c(F)cc1-c1c(C(=O)NC2CC2)nn2c1OC[C@@H](F)C2.
What is the InChIKey of (6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is DJQNRDCGWWXDHA-VIFPVBQESA-N. The full InChI is InChI=1S/C17H16ClF2N3O2/c1-8-4-12(18)13(20)5-11(8)14-15(16(24)21-10-2-3-10)22-23-6-9(19)7-25-17(14)23/h4-5,9-10H,2-3,6-7H2,1H3,(H,21,24)/t9-/m0/s1.
What are the key properties of (6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
(6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 367.78 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 137497759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).