(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

C28H30ClF2N7O3 — CID 171740113

IUPAC(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
SMILESCCN1CC2CCC(C1=O)N2c1ncc(Cl)c(Nc2ccc3c(c2)c2c(c(=O)n3C)OCC(F)(F)[C@H](C3CC3)N2)n1
InChIInChI=1S/C28H30ClF2N7O3/c1-3-37-12-16-7-9-20(25(37)39)38(16)27-32-11-18(29)24(35-27)33-15-6-8-19-17(10-15)21-22(26(40)36(19)2)41-13-28(30,31)23(34-21)14-4-5-14/h6,8,10-11,14,16,20,23,34H,3-5,7,9,12-13H2,1-2H3,(H,32,33,35)/t16?,20?,23-/m0/s1
InChIKeyNLMYMEMPZVGDML-JCJCGPQSSA-N
MW586.04 g/mol
LogP4.14
Rot. Bonds5

About (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

(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 (PubChem CID 171740113) has the molecular formula C28H30ClF2N7O3 and a molecular weight of 586.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171740113
Molecular FormulaC28H30ClF2N7O3
Molecular Weight586.04 g/mol
Exact Mass585.21
IUPAC Name(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
SMILESCCN1CC2CCC(C1=O)N2c1ncc(Cl)c(Nc2ccc3c(c2)c2c(c(=O)n3C)OCC(F)(F)[C@H](C3CC3)N2)n1
InChIInChI=1S/C28H30ClF2N7O3/c1-3-37-12-16-7-9-20(25(37)39)38(16)27-32-11-18(29)24(35-27)33-15-6-8-19-17(10-15)21-22(26(40)36(19)2)41-13-28(30,31)23(34-21)14-4-5-14/h6,8,10-11,14,16,20,23,34H,3-5,7,9,12-13H2,1-2H3,(H,32,33,35)/t16?,20?,23-/m0/s1
InChIKeyNLMYMEMPZVGDML-JCJCGPQSSA-N
XLogP4.14
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.04
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CC2CCC(C1=O)N2c1ncc(Cl)c(Nc2ccc3c(c2)c2c(c(=O)n3C)OCC(F)(F)[C@H](C3CC3)N2)n1.
What is the InChIKey of (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?
The InChIKey is NLMYMEMPZVGDML-JCJCGPQSSA-N. The full InChI is InChI=1S/C28H30ClF2N7O3/c1-3-37-12-16-7-9-20(25(37)39)38(16)27-32-11-18(29)24(35-27)33-15-6-8-19-17(10-15)21-22(26(40)36(19)2)41-13-28(30,31)23(34-21)14-4-5-14/h6,8,10-11,14,16,20,23,34H,3-5,7,9,12-13H2,1-2H3,(H,32,33,35)/t16?,20?,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 586.04 g/mol, XLogP of 4.14, 5 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-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 is sourced from PubChem (CID 171740113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).