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

C26H29ClF2N6O2 — CID 146188791

IUPAC(2R)-10-[[5-chloro-2-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESC[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC[C@H](C4CC4)N3)n2)CCC1(F)F
InChIInChI=1S/C26H29ClF2N6O2/c1-14-13-35(9-8-26(14,28)29)25-30-12-18(27)23(33-25)31-16-5-6-20-17(11-16)21-22(24(36)34(20)2)37-10-7-19(32-21)15-3-4-15/h5-6,11-12,14-15,19,32H,3-4,7-10,13H2,1-2H3,(H,30,31,33)/t14-,19-/m1/s1
InChIKeyRVDRGDGQDMGINA-AUUYWEPGSA-N
MW531.01 g/mol
LogP5.18
Rot. Bonds4

About (2R)-10-[[5-chloro-2-[(3R)-4,4-difluoro-3-methylpiperidin-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-[(3R)-4,4-difluoro-3-methylpiperidin-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 146188791) has the molecular formula C26H29ClF2N6O2 and a molecular weight of 531.01 g/mol. Its IUPAC name is (2R)-10-[[5-chloro-2-[(3R)-4,4-difluoro-3-methylpiperidin-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-[(3R)-4,4-difluoro-3-methylpiperidin-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 CID146188791
Molecular FormulaC26H29ClF2N6O2
Molecular Weight531.01 g/mol
Exact Mass530.20
IUPAC Name(2R)-10-[[5-chloro-2-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESC[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC[C@H](C4CC4)N3)n2)CCC1(F)F
InChIInChI=1S/C26H29ClF2N6O2/c1-14-13-35(9-8-26(14,28)29)25-30-12-18(27)23(33-25)31-16-5-6-20-17(11-16)21-22(24(36)34(20)2)37-10-7-19(32-21)15-3-4-15/h5-6,11-12,14-15,19,32H,3-4,7-10,13H2,1-2H3,(H,30,31,33)/t14-,19-/m1/s1
InChIKeyRVDRGDGQDMGINA-AUUYWEPGSA-N
XLogP5.18
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.01
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-10-[[5-chloro-2-[(3R)-4,4-difluoro-3-methylpiperidin-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-[(3R)-4,4-difluoro-3-methylpiperidin-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-[(3R)-4,4-difluoro-3-methylpiperidin-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 146188791) is (2R)-10-[[5-chloro-2-[(3R)-4,4-difluoro-3-methylpiperidin-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-[(3R)-4,4-difluoro-3-methylpiperidin-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-[(3R)-4,4-difluoro-3-methylpiperidin-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 C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC[C@H](C4CC4)N3)n2)CCC1(F)F.
What is the InChIKey of (2R)-10-[[5-chloro-2-[(3R)-4,4-difluoro-3-methylpiperidin-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 RVDRGDGQDMGINA-AUUYWEPGSA-N. The full InChI is InChI=1S/C26H29ClF2N6O2/c1-14-13-35(9-8-26(14,28)29)25-30-12-18(27)23(33-25)31-16-5-6-20-17(11-16)21-22(24(36)34(20)2)37-10-7-19(32-21)15-3-4-15/h5-6,11-12,14-15,19,32H,3-4,7-10,13H2,1-2H3,(H,30,31,33)/t14-,19-/m1/s1.
What are the key properties of (2R)-10-[[5-chloro-2-[(3R)-4,4-difluoro-3-methylpiperidin-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-[(3R)-4,4-difluoro-3-methylpiperidin-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 531.01 g/mol, XLogP of 5.18, 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-[(3R)-4,4-difluoro-3-methylpiperidin-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 146188791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).