4-[[(1R,5S)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-fluoro-1H-quinolin-2-one

C21H21ClFN5O2 — CID 90682474

IUPAC4-[[(1R,5S)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-fluoro-1H-quinolin-2-one
SMILESCn1ncc(C(=O)N2[C@@H]3CC[C@H]2CC(Nc2cc(=O)[nH]c4ccc(F)cc24)C3)c1Cl
InChIInChI=1S/C21H21ClFN5O2/c1-27-20(22)16(10-24-27)21(30)28-13-3-4-14(28)8-12(7-13)25-18-9-19(29)26-17-5-2-11(23)6-15(17)18/h2,5-6,9-10,12-14H,3-4,7-8H2,1H3,(H2,25,26,29)/t12?,13-,14+
InChIKeyDEXGSLSWBLWDTO-AGUYFDCRSA-N
MW429.88 g/mol
LogP3.30
Rot. Bonds3

About 4-[[(1R,5S)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-fluoro-1H-quinolin-2-one

4-[[(1R,5S)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-fluoro-1H-quinolin-2-one (PubChem CID 90682474) has the molecular formula C21H21ClFN5O2 and a molecular weight of 429.88 g/mol. Its IUPAC name is 4-[[(1R,5S)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-fluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[(1R,5S)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-fluoro-1H-quinolin-2-one
PubChem CID90682474
Molecular FormulaC21H21ClFN5O2
Molecular Weight429.88 g/mol
Exact Mass429.14
IUPAC Name4-[[(1R,5S)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-fluoro-1H-quinolin-2-one
SMILESCn1ncc(C(=O)N2[C@@H]3CC[C@H]2CC(Nc2cc(=O)[nH]c4ccc(F)cc24)C3)c1Cl
InChIInChI=1S/C21H21ClFN5O2/c1-27-20(22)16(10-24-27)21(30)28-13-3-4-14(28)8-12(7-13)25-18-9-19(29)26-17-5-2-11(23)6-15(17)18/h2,5-6,9-10,12-14H,3-4,7-8H2,1H3,(H2,25,26,29)/t12?,13-,14+
InChIKeyDEXGSLSWBLWDTO-AGUYFDCRSA-N
XLogP3.30
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(1R,5S)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-fluoro-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,5S)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-fluoro-1H-quinolin-2-one?
The IUPAC name of 4-[[(1R,5S)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-fluoro-1H-quinolin-2-one (CID 90682474) is 4-[[(1R,5S)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-fluoro-1H-quinolin-2-one.
What is the SMILES notation for 4-[[(1R,5S)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-fluoro-1H-quinolin-2-one?
The canonical SMILES for 4-[[(1R,5S)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-fluoro-1H-quinolin-2-one is Cn1ncc(C(=O)N2[C@@H]3CC[C@H]2CC(Nc2cc(=O)[nH]c4ccc(F)cc24)C3)c1Cl.
What is the InChIKey of 4-[[(1R,5S)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-fluoro-1H-quinolin-2-one?
The InChIKey is DEXGSLSWBLWDTO-AGUYFDCRSA-N. The full InChI is InChI=1S/C21H21ClFN5O2/c1-27-20(22)16(10-24-27)21(30)28-13-3-4-14(28)8-12(7-13)25-18-9-19(29)26-17-5-2-11(23)6-15(17)18/h2,5-6,9-10,12-14H,3-4,7-8H2,1H3,(H2,25,26,29)/t12?,13-,14+.
What are the key properties of 4-[[(1R,5S)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-fluoro-1H-quinolin-2-one?
4-[[(1R,5S)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-fluoro-1H-quinolin-2-one has a molecular weight of 429.88 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,5S)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-fluoro-1H-quinolin-2-one is sourced from PubChem (CID 90682474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).