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

C24H27ClF2N6O3 — CID 156726851

IUPAC10-[[5-chloro-2-[2-(hydroxymethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESCC1CCC(CO)N(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)CN3)n2)C1
InChIInChI=1S/C24H27ClF2N6O3/c1-13-3-5-15(10-34)33(9-13)23-28-8-17(25)21(31-23)30-14-4-6-18-16(7-14)19-20(22(35)32(18)2)36-12-24(26,27)11-29-19/h4,6-8,13,15,29,34H,3,5,9-12H2,1-2H3,(H,28,30,31)
InChIKeyFWNQHMQXGMABLI-UHFFFAOYSA-N
MW520.97 g/mol
LogP3.76
Rot. Bonds4

About 10-[[5-chloro-2-[2-(hydroxymethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one

10-[[5-chloro-2-[2-(hydroxymethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one (PubChem CID 156726851) has the molecular formula C24H27ClF2N6O3 and a molecular weight of 520.97 g/mol. Its IUPAC name is 10-[[5-chloro-2-[2-(hydroxymethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one.

Molecular Properties

Compound Name10-[[5-chloro-2-[2-(hydroxymethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
PubChem CID156726851
Molecular FormulaC24H27ClF2N6O3
Molecular Weight520.97 g/mol
Exact Mass520.18
IUPAC Name10-[[5-chloro-2-[2-(hydroxymethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESCC1CCC(CO)N(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)CN3)n2)C1
InChIInChI=1S/C24H27ClF2N6O3/c1-13-3-5-15(10-34)33(9-13)23-28-8-17(25)21(31-23)30-14-4-6-18-16(7-14)19-20(22(35)32(18)2)36-12-24(26,27)11-29-19/h4,6-8,13,15,29,34H,3,5,9-12H2,1-2H3,(H,28,30,31)
InChIKeyFWNQHMQXGMABLI-UHFFFAOYSA-N
XLogP3.76
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.97
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 10-[[5-chloro-2-[2-(hydroxymethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-10-[[5-chloro-2-(3-hydroxy-3-methylpyrrolidin-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 171740089
10-[[5-chloro-2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
CID 167211104
(2S)-10-[[5-chloro-2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-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 176936327
(2S)-10-[[5-chloro-2-(3-ethyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-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 171740113
(2S)-10-[[5-chloro-2-[(5S)-3-hydroxy-5-methylpiperidin-1-yl]-4-pyridinyl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
CID 156726841
(2S)-10-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
CID 170433428
10-[(5-chloro-2-fluoro-4-pyridinyl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
CID 170433380
3-[7-[4-[[(2R,5S)-4-[5-chloro-4-[(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]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170432326
2,5-dichloro-6-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
CID 167458424
3-[6-[3-[4-[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]piperazin-1-yl]pyrrolidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170433383
3-[6-[[1-[5-chloro-4-[(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]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170616746
3-[6-[4-[[(3S,4S)-1-[5-chloro-4-[(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]-3-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170432935

Frequently Asked Questions

What is the IUPAC name of 10-[[5-chloro-2-[2-(hydroxymethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
The IUPAC name of 10-[[5-chloro-2-[2-(hydroxymethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one (CID 156726851) is 10-[[5-chloro-2-[2-(hydroxymethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one.
What is the SMILES notation for 10-[[5-chloro-2-[2-(hydroxymethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
The canonical SMILES for 10-[[5-chloro-2-[2-(hydroxymethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one is CC1CCC(CO)N(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)CN3)n2)C1.
What is the InChIKey of 10-[[5-chloro-2-[2-(hydroxymethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
The InChIKey is FWNQHMQXGMABLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2N6O3/c1-13-3-5-15(10-34)33(9-13)23-28-8-17(25)21(31-23)30-14-4-6-18-16(7-14)19-20(22(35)32(18)2)36-12-24(26,27)11-29-19/h4,6-8,13,15,29,34H,3,5,9-12H2,1-2H3,(H,28,30,31).
What are the key properties of 10-[[5-chloro-2-[2-(hydroxymethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
10-[[5-chloro-2-[2-(hydroxymethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one has a molecular weight of 520.97 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[5-chloro-2-[2-(hydroxymethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one is sourced from PubChem (CID 156726851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).