(2R)-10-[[5-chloro-2-[(3S)-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

C52H58Cl2F4N12O4 — CID 159832527

IUPAC(2R)-10-[[5-chloro-2-[(3S)-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
SMILESC[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC[C@H](C4CC4)N3)n2)CCC1(F)F.C[C@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC[C@H](C4CC4)N3)n2)CCC1(F)F
InChIInChI=1S/2C26H29ClF2N6O2/c2*1-14-13-35(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/h2*5-6,11-12,14-15,19,32H,3-4,7-10,13H2,1-2H3,(H,30,31,33)/t14-,19+;14-,19-/m01/s1
InChIKeyNNQIWMODBLYYPD-TYMPQHJGSA-N
MW1062.01 g/mol
LogP10.36
Rot. Bonds8

About (2R)-10-[[5-chloro-2-[(3S)-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

(2R)-10-[[5-chloro-2-[(3S)-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 159832527) has the molecular formula C52H58Cl2F4N12O4 and a molecular weight of 1062.01 g/mol. Its IUPAC name is (2R)-10-[[5-chloro-2-[(3S)-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.

Molecular Properties

Compound Name(2R)-10-[[5-chloro-2-[(3S)-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 CID159832527
Molecular FormulaC52H58Cl2F4N12O4
Molecular Weight1062.01 g/mol
Exact Mass1060.40
IUPAC Name(2R)-10-[[5-chloro-2-[(3S)-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
SMILESC[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC[C@H](C4CC4)N3)n2)CCC1(F)F.C[C@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC[C@H](C4CC4)N3)n2)CCC1(F)F
InChIInChI=1S/2C26H29ClF2N6O2/c2*1-14-13-35(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/h2*5-6,11-12,14-15,19,32H,3-4,7-10,13H2,1-2H3,(H,30,31,33)/t14-,19+;14-,19-/m01/s1
InChIKeyNNQIWMODBLYYPD-TYMPQHJGSA-N
XLogP10.36
TPSA168.62 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.01
LogP ≤ 510.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (2R)-10-[[5-chloro-2-[(3S)-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 with MolForge

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Launch Full Analysis

Related Compounds

Cct373566
CID 146189160
BI-3802
CID 131632978
US20230287003, Example 12r
CID 146188911
(2S)-10-[[5-chloro-2-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
CID 146189161
(2S)-10-[[5-chloro-2-[(3R)-4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
CID 146191448
(2S)-10-[[5-chloro-2-[(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
CID 146191449
US20230287003, Example 12v
CID 155758474
US20230287003, Example 12u
CID 155758515
(2S)-10-[[5-chloro-2-[(3R,5R)-3-hydroxy-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
CID 156276590
(2S)-10-[[5-chloro-2-[(3S,5R)-3-(dimethylamino)-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
CID 156276631
N-[(3R,5S)-1-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]-5-methylpiperidin-3-yl]acetamide
CID 156276670
(2S)-10-[[5-chloro-2-[(3S)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
CID 156276680

Frequently Asked Questions

What is the IUPAC name of (2R)-10-[[5-chloro-2-[(3S)-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?
The IUPAC name of (2R)-10-[[5-chloro-2-[(3S)-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 (CID 159832527) is (2R)-10-[[5-chloro-2-[(3S)-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.
What is the SMILES notation for (2R)-10-[[5-chloro-2-[(3S)-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?
The canonical SMILES for (2R)-10-[[5-chloro-2-[(3S)-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 is C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC[C@H](C4CC4)N3)n2)CCC1(F)F.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-[(3S)-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?
The InChIKey is NNQIWMODBLYYPD-TYMPQHJGSA-N. The full InChI is InChI=1S/2C26H29ClF2N6O2/c2*1-14-13-35(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/h2*5-6,11-12,14-15,19,32H,3-4,7-10,13H2,1-2H3,(H,30,31,33)/t14-,19+;14-,19-/m01/s1.
What are the key properties of (2R)-10-[[5-chloro-2-[(3S)-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?
(2R)-10-[[5-chloro-2-[(3S)-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 1062.01 g/mol, XLogP of 10.36, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-10-[[5-chloro-2-[(3S)-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 is sourced from PubChem (CID 159832527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).