(2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one

C25H27ClF2N6O2 — CID 146189003

IUPAC(2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESCn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)CC5)ncc4Cl)ccc31)N[C@@H](C1CC1)CCO2
InChIInChI=1S/C25H27ClF2N6O2/c1-33-19-5-4-15(12-16(19)20-21(23(33)35)36-11-6-18(31-20)14-2-3-14)30-22-17(26)13-29-24(32-22)34-9-7-25(27,28)8-10-34/h4-5,12-14,18,31H,2-3,6-11H2,1H3,(H,29,30,32)/t18-/m1/s1
InChIKeyAUQNLRGZJCFWJO-GOSISDBHSA-N
MW516.98 g/mol
LogP4.93
Rot. Bonds4

About (2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one

(2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one (PubChem CID 146189003) has the molecular formula C25H27ClF2N6O2 and a molecular weight of 516.98 g/mol. Its IUPAC name is (2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one.

Molecular Properties

Compound Name(2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
PubChem CID146189003
Molecular FormulaC25H27ClF2N6O2
Molecular Weight516.98 g/mol
Exact Mass516.19
IUPAC Name(2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESCn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)CC5)ncc4Cl)ccc31)N[C@@H](C1CC1)CCO2
InChIInChI=1S/C25H27ClF2N6O2/c1-33-19-5-4-15(12-16(19)20-21(23(33)35)36-11-6-18(31-20)14-2-3-14)30-22-17(26)13-29-24(32-22)34-9-7-25(27,28)8-10-34/h4-5,12-14,18,31H,2-3,6-11H2,1H3,(H,29,30,32)/t18-/m1/s1
InChIKeyAUQNLRGZJCFWJO-GOSISDBHSA-N
XLogP4.93
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.98
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
The IUPAC name of (2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one (CID 146189003) is (2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one.
What is the SMILES notation for (2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
The canonical SMILES for (2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one is Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)CC5)ncc4Cl)ccc31)N[C@@H](C1CC1)CCO2.
What is the InChIKey of (2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
The InChIKey is AUQNLRGZJCFWJO-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27ClF2N6O2/c1-33-19-5-4-15(12-16(19)20-21(23(33)35)36-11-6-18(31-20)14-2-3-14)30-22-17(26)13-29-24(32-22)34-9-7-25(27,28)8-10-34/h4-5,12-14,18,31H,2-3,6-11H2,1H3,(H,29,30,32)/t18-/m1/s1.
What are the key properties of (2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
(2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one has a molecular weight of 516.98 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one is sourced from PubChem (CID 146189003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).