(2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione

C27H29ClF2N6O3 — CID 146189010

IUPAC(2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione
SMILESC[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)C(=O)OC[C@H](C4CC4)N3)n2)C[C@H](C)C1(F)F
InChIInChI=1S/C27H29ClF2N6O3/c1-13-10-36(11-14(2)27(13,29)30)26-31-9-18(28)23(34-26)32-16-6-7-20-17(8-16)22-21(24(37)35(20)3)25(38)39-12-19(33-22)15-4-5-15/h6-9,13-15,19,33H,4-5,10-12H2,1-3H3,(H,31,32,34)/t13-,14+,19-/m1/s1
InChIKeyCEWSBUGSOKMPQT-BIENJYKASA-N
MW559.02 g/mol
LogP4.81
Rot. Bonds4

About (2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione

(2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione (PubChem CID 146189010) has the molecular formula C27H29ClF2N6O3 and a molecular weight of 559.02 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-cyclopropyl-7-methyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione.

Molecular Properties

Compound Name(2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione
PubChem CID146189010
Molecular FormulaC27H29ClF2N6O3
Molecular Weight559.02 g/mol
Exact Mass558.20
IUPAC Name(2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione
SMILESC[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)C(=O)OC[C@H](C4CC4)N3)n2)C[C@H](C)C1(F)F
InChIInChI=1S/C27H29ClF2N6O3/c1-13-10-36(11-14(2)27(13,29)30)26-31-9-18(28)23(34-26)32-16-6-7-20-17(8-16)22-21(24(37)35(20)3)25(38)39-12-19(33-22)15-4-5-15/h6-9,13-15,19,33H,4-5,10-12H2,1-3H3,(H,31,32,34)/t13-,14+,19-/m1/s1
InChIKeyCEWSBUGSOKMPQT-BIENJYKASA-N
XLogP4.81
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.02
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione 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-cyclopropyl-7-methyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione?
The IUPAC name of (2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione (CID 146189010) is (2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione.
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-cyclopropyl-7-methyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione?
The canonical SMILES for (2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione is C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)C(=O)OC[C@H](C4CC4)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-cyclopropyl-7-methyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione?
The InChIKey is CEWSBUGSOKMPQT-BIENJYKASA-N. The full InChI is InChI=1S/C27H29ClF2N6O3/c1-13-10-36(11-14(2)27(13,29)30)26-31-9-18(28)23(34-26)32-16-6-7-20-17(8-16)22-21(24(37)35(20)3)25(38)39-12-19(33-22)15-4-5-15/h6-9,13-15,19,33H,4-5,10-12H2,1-3H3,(H,31,32,34)/t13-,14+,19-/m1/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-cyclopropyl-7-methyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione?
(2S)-10-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione has a molecular weight of 559.02 g/mol, XLogP of 4.81, 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-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione is sourced from PubChem (CID 146189010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).