(2S)-10-[[5-chloro-2-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]amino]-2,7-dimethyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione

C25H25ClF2N6O3 — CID 155758482

IUPAC(2S)-10-[[5-chloro-2-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]amino]-2,7-dimethyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione
SMILESC[C@H]1COC(=O)c2c(c3cc(Nc4nc(N5C6CCC5CC(F)(F)C6)ncc4Cl)ccc3n(C)c2=O)N1
InChIInChI=1S/C25H25ClF2N6O3/c1-12-11-37-23(36)19-20(30-12)16-7-13(3-6-18(16)33(2)22(19)35)31-21-17(26)10-29-24(32-21)34-14-4-5-15(34)9-25(27,28)8-14/h3,6-7,10,12,14-15,30H,4-5,8-9,11H2,1-2H3,(H,29,31,32)/t12-,14?,15?/m0/s1
InChIKeyAWHXMEGMUPCBJU-GRTSSRMGSA-N
MW530.96 g/mol
LogP4.46
Rot. Bonds3

About (2S)-10-[[5-chloro-2-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]amino]-2,7-dimethyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione

(2S)-10-[[5-chloro-2-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]amino]-2,7-dimethyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione (PubChem CID 155758482) has the molecular formula C25H25ClF2N6O3 and a molecular weight of 530.96 g/mol. Its IUPAC name is (2S)-10-[[5-chloro-2-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]amino]-2,7-dimethyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione.

Molecular Properties

Compound Name(2S)-10-[[5-chloro-2-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]amino]-2,7-dimethyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione
PubChem CID155758482
Molecular FormulaC25H25ClF2N6O3
Molecular Weight530.96 g/mol
Exact Mass530.16
IUPAC Name(2S)-10-[[5-chloro-2-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]amino]-2,7-dimethyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione
SMILESC[C@H]1COC(=O)c2c(c3cc(Nc4nc(N5C6CCC5CC(F)(F)C6)ncc4Cl)ccc3n(C)c2=O)N1
InChIInChI=1S/C25H25ClF2N6O3/c1-12-11-37-23(36)19-20(30-12)16-7-13(3-6-18(16)33(2)22(19)35)31-21-17(26)10-29-24(32-21)34-14-4-5-15(34)9-25(27,28)8-14/h3,6-7,10,12,14-15,30H,4-5,8-9,11H2,1-2H3,(H,29,31,32)/t12-,14?,15?/m0/s1
InChIKeyAWHXMEGMUPCBJU-GRTSSRMGSA-N
XLogP4.46
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.96
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-10-[[5-chloro-2-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]amino]-2,7-dimethyl-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-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]amino]-2,7-dimethyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione?
The IUPAC name of (2S)-10-[[5-chloro-2-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]amino]-2,7-dimethyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione (CID 155758482) is (2S)-10-[[5-chloro-2-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]amino]-2,7-dimethyl-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-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]amino]-2,7-dimethyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione?
The canonical SMILES for (2S)-10-[[5-chloro-2-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]amino]-2,7-dimethyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione is C[C@H]1COC(=O)c2c(c3cc(Nc4nc(N5C6CCC5CC(F)(F)C6)ncc4Cl)ccc3n(C)c2=O)N1.
What is the InChIKey of (2S)-10-[[5-chloro-2-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]amino]-2,7-dimethyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione?
The InChIKey is AWHXMEGMUPCBJU-GRTSSRMGSA-N. The full InChI is InChI=1S/C25H25ClF2N6O3/c1-12-11-37-23(36)19-20(30-12)16-7-13(3-6-18(16)33(2)22(19)35)31-21-17(26)10-29-24(32-21)34-14-4-5-15(34)9-25(27,28)8-14/h3,6-7,10,12,14-15,30H,4-5,8-9,11H2,1-2H3,(H,29,31,32)/t12-,14?,15?/m0/s1.
What are the key properties of (2S)-10-[[5-chloro-2-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]amino]-2,7-dimethyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione?
(2S)-10-[[5-chloro-2-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]amino]-2,7-dimethyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione has a molecular weight of 530.96 g/mol, XLogP of 4.46, 3 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-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]amino]-2,7-dimethyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione is sourced from PubChem (CID 155758482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).