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(2S)-10-[[5-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one

C25H27ClF2N6O3 — CID 171740089

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-10-[[5-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESCn1c(=O)c2c(c3cc(Nc4nc(N5CCC(C)(O)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIInChI=1S/C25H27ClF2N6O3/c1-24(36)7-8-34(11-24)23-29-10-16(26)21(32-23)30-14-5-6-17-15(9-14)18-19(22(35)33(17)2)37-12-25(27,28)20(31-18)13-3-4-13/h5-6,9-10,13,20,31,36H,3-4,7-8,11-12H2,1-2H3,(H,29,30,32)/t20-,24?/m0/s1
InChIKeyBODJHRJBXJICRK-QHELBMECSA-N
MW532.98 g/mol
LogP3.90
Rot. Bonds4

About (2S)-10-[[5-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one

(2S)-10-[[5-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one (PubChem CID 171740089) has the molecular formula C25H27ClF2N6O3 and a molecular weight of 532.98 g/mol. Its IUPAC name is (2S)-10-[[5-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one.

Molecular Properties

Compound Name(2S)-10-[[5-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
PubChem CID171740089
Molecular FormulaC25H27ClF2N6O3
Molecular Weight532.98 g/mol
Exact Mass532.18
IUPAC Name(2S)-10-[[5-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESCn1c(=O)c2c(c3cc(Nc4nc(N5CCC(C)(O)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIInChI=1S/C25H27ClF2N6O3/c1-24(36)7-8-34(11-24)23-29-10-16(26)21(32-23)30-14-5-6-17-15(9-14)18-19(22(35)33(17)2)37-12-25(27,28)20(31-18)13-3-4-13/h5-6,9-10,13,20,31,36H,3-4,7-8,11-12H2,1-2H3,(H,29,30,32)/t20-,24?/m0/s1
InChIKeyBODJHRJBXJICRK-QHELBMECSA-N
XLogP3.90
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.98
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-10-[[5-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-10-[[5-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
The IUPAC name of (2S)-10-[[5-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one (CID 171740089) is (2S)-10-[[5-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one.
What is the SMILES notation for (2S)-10-[[5-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
The canonical SMILES for (2S)-10-[[5-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one is Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC(C)(O)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2.
What is the InChIKey of (2S)-10-[[5-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
The InChIKey is BODJHRJBXJICRK-QHELBMECSA-N. The full InChI is InChI=1S/C25H27ClF2N6O3/c1-24(36)7-8-34(11-24)23-29-10-16(26)21(32-23)30-14-5-6-17-15(9-14)18-19(22(35)33(17)2)37-12-25(27,28)20(31-18)13-3-4-13/h5-6,9-10,13,20,31,36H,3-4,7-8,11-12H2,1-2H3,(H,29,30,32)/t20-,24?/m0/s1.
What are the key properties of (2S)-10-[[5-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
(2S)-10-[[5-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one has a molecular weight of 532.98 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-10-[[5-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one is sourced from PubChem (CID 171740089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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