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

C27H31ClF2N6O2 — CID 146188796

IUPAC(2R)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-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)C[C@H](C)C1(F)F
InChIInChI=1S/C27H31ClF2N6O2/c1-14-12-36(13-15(2)27(14,29)30)26-31-11-19(28)24(34-26)32-17-6-7-21-18(10-17)22-23(25(37)35(21)3)38-9-8-20(33-22)16-4-5-16/h6-7,10-11,14-16,20,33H,4-5,8-9,12-13H2,1-3H3,(H,31,32,34)/t14-,15+,20-/m1/s1
InChIKeyBSLSPGIGUKGBAJ-QEEYODRMSA-N
MW545.03 g/mol
LogP5.43
Rot. Bonds4

About (2R)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-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,5S)-4,4-difluoro-3,5-dimethylpiperidin-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 146188796) has the molecular formula C27H31ClF2N6O2 and a molecular weight of 545.03 g/mol. Its IUPAC name is (2R)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-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,5S)-4,4-difluoro-3,5-dimethylpiperidin-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 CID146188796
Molecular FormulaC27H31ClF2N6O2
Molecular Weight545.03 g/mol
Exact Mass544.22
IUPAC Name(2R)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-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)C[C@H](C)C1(F)F
InChIInChI=1S/C27H31ClF2N6O2/c1-14-12-36(13-15(2)27(14,29)30)26-31-11-19(28)24(34-26)32-17-6-7-21-18(10-17)22-23(25(37)35(21)3)38-9-8-20(33-22)16-4-5-16/h6-7,10-11,14-16,20,33H,4-5,8-9,12-13H2,1-3H3,(H,31,32,34)/t14-,15+,20-/m1/s1
InChIKeyBSLSPGIGUKGBAJ-QEEYODRMSA-N
XLogP5.43
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.03
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-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,5S)-4,4-difluoro-3,5-dimethylpiperidin-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,5S)-4,4-difluoro-3,5-dimethylpiperidin-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 146188796) is (2R)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-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,5S)-4,4-difluoro-3,5-dimethylpiperidin-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,5S)-4,4-difluoro-3,5-dimethylpiperidin-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)C[C@H](C)C1(F)F.
What is the InChIKey of (2R)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-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 BSLSPGIGUKGBAJ-QEEYODRMSA-N. The full InChI is InChI=1S/C27H31ClF2N6O2/c1-14-12-36(13-15(2)27(14,29)30)26-31-11-19(28)24(34-26)32-17-6-7-21-18(10-17)22-23(25(37)35(21)3)38-9-8-20(33-22)16-4-5-16/h6-7,10-11,14-16,20,33H,4-5,8-9,12-13H2,1-3H3,(H,31,32,34)/t14-,15+,20-/m1/s1.
What are the key properties of (2R)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-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,5S)-4,4-difluoro-3,5-dimethylpiperidin-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 545.03 g/mol, XLogP of 5.43, 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,5S)-4,4-difluoro-3,5-dimethylpiperidin-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 146188796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).