(2S)-10-[[5-chloro-2-(3-oxa-8-azabicyclo[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][1,8]naphthyridin-6-one

C25H26ClF2N7O3 — CID 174355813

IUPAC(2S)-10-[[5-chloro-2-(3-oxa-8-azabicyclo[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][1,8]naphthyridin-6-one
SMILESCn1c(=O)c2c(c3cc(Nc4nc(N5C6CCC5COC6)ncc4Cl)cnc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIInChI=1S/C25H26ClF2N7O3/c1-34-22-16(18-19(23(34)36)38-11-25(27,28)20(32-18)12-2-3-12)6-13(7-29-22)31-21-17(26)8-30-24(33-21)35-14-4-5-15(35)10-37-9-14/h6-8,12,14-15,20,32H,2-5,9-11H2,1H3,(H,30,31,33)/t14?,15?,20-/m0/s1
InChIKeyGSSLSTGGACPFRM-WSNMIEGMSA-N
MW545.98 g/mol
LogP3.71
Rot. Bonds4

About (2S)-10-[[5-chloro-2-(3-oxa-8-azabicyclo[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][1,8]naphthyridin-6-one

(2S)-10-[[5-chloro-2-(3-oxa-8-azabicyclo[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][1,8]naphthyridin-6-one (PubChem CID 174355813) has the molecular formula C25H26ClF2N7O3 and a molecular weight of 545.98 g/mol. Its IUPAC name is (2S)-10-[[5-chloro-2-(3-oxa-8-azabicyclo[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][1,8]naphthyridin-6-one.

Molecular Properties

Compound Name(2S)-10-[[5-chloro-2-(3-oxa-8-azabicyclo[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][1,8]naphthyridin-6-one
PubChem CID174355813
Molecular FormulaC25H26ClF2N7O3
Molecular Weight545.98 g/mol
Exact Mass545.18
IUPAC Name(2S)-10-[[5-chloro-2-(3-oxa-8-azabicyclo[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][1,8]naphthyridin-6-one
SMILESCn1c(=O)c2c(c3cc(Nc4nc(N5C6CCC5COC6)ncc4Cl)cnc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIInChI=1S/C25H26ClF2N7O3/c1-34-22-16(18-19(23(34)36)38-11-25(27,28)20(32-18)12-2-3-12)6-13(7-29-22)31-21-17(26)8-30-24(33-21)35-14-4-5-15(35)10-37-9-14/h6-8,12,14-15,20,32H,2-5,9-11H2,1H3,(H,30,31,33)/t14?,15?,20-/m0/s1
InChIKeyGSSLSTGGACPFRM-WSNMIEGMSA-N
XLogP3.71
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.98
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-10-[[5-chloro-2-(3-oxa-8-azabicyclo[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][1,8]naphthyridin-6-one with MolForge

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Related Compounds

(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
(2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c][1,8]naphthyridin-6-one
CID 146191443
(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-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
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-[[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-[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
3-[6-[[2-[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]-6-(trifluoromethyl)-2-azaspiro[3.5]nonan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170616782
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-[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-[(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

Frequently Asked Questions

What is the IUPAC name of (2S)-10-[[5-chloro-2-(3-oxa-8-azabicyclo[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][1,8]naphthyridin-6-one?
The IUPAC name of (2S)-10-[[5-chloro-2-(3-oxa-8-azabicyclo[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][1,8]naphthyridin-6-one (CID 174355813) is (2S)-10-[[5-chloro-2-(3-oxa-8-azabicyclo[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][1,8]naphthyridin-6-one.
What is the SMILES notation for (2S)-10-[[5-chloro-2-(3-oxa-8-azabicyclo[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][1,8]naphthyridin-6-one?
The canonical SMILES for (2S)-10-[[5-chloro-2-(3-oxa-8-azabicyclo[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][1,8]naphthyridin-6-one is Cn1c(=O)c2c(c3cc(Nc4nc(N5C6CCC5COC6)ncc4Cl)cnc31)N[C@@H](C1CC1)C(F)(F)CO2.
What is the InChIKey of (2S)-10-[[5-chloro-2-(3-oxa-8-azabicyclo[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][1,8]naphthyridin-6-one?
The InChIKey is GSSLSTGGACPFRM-WSNMIEGMSA-N. The full InChI is InChI=1S/C25H26ClF2N7O3/c1-34-22-16(18-19(23(34)36)38-11-25(27,28)20(32-18)12-2-3-12)6-13(7-29-22)31-21-17(26)8-30-24(33-21)35-14-4-5-15(35)10-37-9-14/h6-8,12,14-15,20,32H,2-5,9-11H2,1H3,(H,30,31,33)/t14?,15?,20-/m0/s1.
What are the key properties of (2S)-10-[[5-chloro-2-(3-oxa-8-azabicyclo[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][1,8]naphthyridin-6-one?
(2S)-10-[[5-chloro-2-(3-oxa-8-azabicyclo[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][1,8]naphthyridin-6-one has a molecular weight of 545.98 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-10-[[5-chloro-2-(3-oxa-8-azabicyclo[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][1,8]naphthyridin-6-one is sourced from PubChem (CID 174355813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).