(2S)-10-[[5-chloro-2-[(2R)-2-methylmorpholin-4-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 146188912

IUPAC(2S)-10-[[5-chloro-2-[(2R)-2-methylmorpholin-4-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
SMILESC[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)CCO1
InChIInChI=1S/C25H27ClF2N6O3/c1-13-11-34(7-8-36-13)24-29-10-17(26)22(32-24)30-15-5-6-18-16(9-15)19-20(23(35)33(18)2)37-12-25(27,28)21(31-19)14-3-4-14/h5-6,9-10,13-14,21,31H,3-4,7-8,11-12H2,1-2H3,(H,29,30,32)/t13-,21+/m1/s1
InChIKeyVRIQLBRKCSERAI-ASSNKEHSSA-N
MW532.98 g/mol
LogP4.17
Rot. Bonds4

About (2S)-10-[[5-chloro-2-[(2R)-2-methylmorpholin-4-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-[(2R)-2-methylmorpholin-4-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 146188912) has the molecular formula C25H27ClF2N6O3 and a molecular weight of 532.98 g/mol. Its IUPAC name is (2S)-10-[[5-chloro-2-[(2R)-2-methylmorpholin-4-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-[(2R)-2-methylmorpholin-4-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 CID146188912
Molecular FormulaC25H27ClF2N6O3
Molecular Weight532.98 g/mol
Exact Mass532.18
IUPAC Name(2S)-10-[[5-chloro-2-[(2R)-2-methylmorpholin-4-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
SMILESC[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)CCO1
InChIInChI=1S/C25H27ClF2N6O3/c1-13-11-34(7-8-36-13)24-29-10-17(26)22(32-24)30-15-5-6-18-16(9-15)19-20(23(35)33(18)2)37-12-25(27,28)21(31-19)14-3-4-14/h5-6,9-10,13-14,21,31H,3-4,7-8,11-12H2,1-2H3,(H,29,30,32)/t13-,21+/m1/s1
InChIKeyVRIQLBRKCSERAI-ASSNKEHSSA-N
XLogP4.17
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.98
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-10-[[5-chloro-2-[(2R)-2-methylmorpholin-4-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-[(2R)-2-methylmorpholin-4-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-[(2R)-2-methylmorpholin-4-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 146188912) is (2S)-10-[[5-chloro-2-[(2R)-2-methylmorpholin-4-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-[(2R)-2-methylmorpholin-4-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-[(2R)-2-methylmorpholin-4-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 C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)CCO1.
What is the InChIKey of (2S)-10-[[5-chloro-2-[(2R)-2-methylmorpholin-4-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 VRIQLBRKCSERAI-ASSNKEHSSA-N. The full InChI is InChI=1S/C25H27ClF2N6O3/c1-13-11-34(7-8-36-13)24-29-10-17(26)22(32-24)30-15-5-6-18-16(9-15)19-20(23(35)33(18)2)37-12-25(27,28)21(31-19)14-3-4-14/h5-6,9-10,13-14,21,31H,3-4,7-8,11-12H2,1-2H3,(H,29,30,32)/t13-,21+/m1/s1.
What are the key properties of (2S)-10-[[5-chloro-2-[(2R)-2-methylmorpholin-4-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-[(2R)-2-methylmorpholin-4-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 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-10-[[5-chloro-2-[(2R)-2-methylmorpholin-4-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 146188912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).