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

C25H29ClF2N6O2 — CID 146188795

IUPAC(2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-dimethyl-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](C)N3)n2)C[C@H](C)C1(F)F
InChIInChI=1S/C25H29ClF2N6O2/c1-13-11-34(12-14(2)25(13,27)28)24-29-10-18(26)22(32-24)31-16-5-6-19-17(9-16)20-21(23(35)33(19)4)36-8-7-15(3)30-20/h5-6,9-10,13-15,30H,7-8,11-12H2,1-4H3,(H,29,31,32)/t13-,14+,15-/m0/s1
InChIKeyZIFZHHBTOJXPBZ-ZNMIVQPWSA-N
MW519.00 g/mol
LogP5.04
Rot. Bonds3

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

(2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-dimethyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one (PubChem CID 146188795) has the molecular formula C25H29ClF2N6O2 and a molecular weight of 519.00 g/mol. Its IUPAC name is (2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-dimethyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one.

Molecular Properties

Compound Name(2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-dimethyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
PubChem CID146188795
Molecular FormulaC25H29ClF2N6O2
Molecular Weight519.00 g/mol
Exact Mass518.20
IUPAC Name(2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-dimethyl-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](C)N3)n2)C[C@H](C)C1(F)F
InChIInChI=1S/C25H29ClF2N6O2/c1-13-11-34(12-14(2)25(13,27)28)24-29-10-18(26)22(32-24)31-16-5-6-19-17(9-16)20-21(23(35)33(19)4)36-8-7-15(3)30-20/h5-6,9-10,13-15,30H,7-8,11-12H2,1-4H3,(H,29,31,32)/t13-,14+,15-/m0/s1
InChIKeyZIFZHHBTOJXPBZ-ZNMIVQPWSA-N
XLogP5.04
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.00
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-dimethyl-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 (2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-dimethyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
The IUPAC name of (2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-dimethyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one (CID 146188795) is (2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-dimethyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one.
What is the SMILES notation for (2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-dimethyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
The canonical SMILES for (2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-dimethyl-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](C)N3)n2)C[C@H](C)C1(F)F.
What is the InChIKey of (2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-dimethyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
The InChIKey is ZIFZHHBTOJXPBZ-ZNMIVQPWSA-N. The full InChI is InChI=1S/C25H29ClF2N6O2/c1-13-11-34(12-14(2)25(13,27)28)24-29-10-18(26)22(32-24)31-16-5-6-19-17(9-16)20-21(23(35)33(19)4)36-8-7-15(3)30-20/h5-6,9-10,13-15,30H,7-8,11-12H2,1-4H3,(H,29,31,32)/t13-,14+,15-/m0/s1.
What are the key properties of (2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-dimethyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
(2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-dimethyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one has a molecular weight of 519.00 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-dimethyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one is sourced from PubChem (CID 146188795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).