(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

C30H36ClF2N7O2 — CID 176936327

IUPAC(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
SMILESCN1CCC2(CC1)CCN(c1ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n1)CC2
InChIInChI=1S/C30H36ClF2N7O2/c1-38-11-7-29(8-12-38)9-13-40(14-10-29)28-34-16-21(31)26(37-28)35-19-5-6-22-20(15-19)23-24(27(41)39(22)2)42-17-30(32,33)25(36-23)18-3-4-18/h5-6,15-16,18,25,36H,3-4,7-14,17H2,1-2H3,(H,34,35,37)/t25-/m0/s1
InChIKeySVZHYFCOUNAWBA-VWLOTQADSA-N
MW600.11 g/mol
LogP5.26
Rot. Bonds4

About (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

(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 (PubChem CID 176936327) has the molecular formula C30H36ClF2N7O2 and a molecular weight of 600.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176936327
Molecular FormulaC30H36ClF2N7O2
Molecular Weight600.11 g/mol
Exact Mass599.26
IUPAC Name(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
SMILESCN1CCC2(CC1)CCN(c1ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n1)CC2
InChIInChI=1S/C30H36ClF2N7O2/c1-38-11-7-29(8-12-38)9-13-40(14-10-29)28-34-16-21(31)26(37-28)35-19-5-6-22-20(15-19)23-24(27(41)39(22)2)42-17-30(32,33)25(36-23)18-3-4-18/h5-6,15-16,18,25,36H,3-4,7-14,17H2,1-2H3,(H,34,35,37)/t25-/m0/s1
InChIKeySVZHYFCOUNAWBA-VWLOTQADSA-N
XLogP5.26
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.11
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 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
(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
3-[6-[9-[[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]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170432547
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
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
1-[6-[1-[[3-[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]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 175984590
3-[6-[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]piperidin-4-yl]oxy-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170433062
3-[7-[7-[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]-2,7-diazaspiro[4.5]decan-2-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170433096
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-[(3R,4R)-4-[[3-[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]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-iodo-3-methylpiperidin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione
CID 176936343
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCC2(CC1)CCN(c1ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n1)CC2.
What is the InChIKey of (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?
The InChIKey is SVZHYFCOUNAWBA-VWLOTQADSA-N. The full InChI is InChI=1S/C30H36ClF2N7O2/c1-38-11-7-29(8-12-38)9-13-40(14-10-29)28-34-16-21(31)26(37-28)35-19-5-6-22-20(15-19)23-24(27(41)39(22)2)42-17-30(32,33)25(36-23)18-3-4-18/h5-6,15-16,18,25,36H,3-4,7-14,17H2,1-2H3,(H,34,35,37)/t25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 600.11 g/mol, XLogP of 5.26, 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-(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 is sourced from PubChem (CID 176936327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).