(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]quinolin-6-one

C26H27ClF2N6O3 — CID 155758474

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]quinolin-6-one
SMILESCn1c(=O)c2c(c3cc(Nc4nc(N5C6CCC5COC6)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIInChI=1S/C26H27ClF2N6O3/c1-34-19-7-4-14(31-23-18(27)9-30-25(33-23)35-15-5-6-16(35)11-37-10-15)8-17(19)20-21(24(34)36)38-12-26(28,29)22(32-20)13-2-3-13/h4,7-9,13,15-16,22,32H,2-3,5-6,10-12H2,1H3,(H,30,31,33)/t15?,16?,22-/m0/s1
InChIKeyKFIPMJYXLUAZAW-LGHDPPOTSA-N
MW544.99 g/mol
LogP4.31
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]quinolin-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]quinolin-6-one (PubChem CID 155758474) has the molecular formula C26H27ClF2N6O3 and a molecular weight of 544.99 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]quinolin-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]quinolin-6-one
PubChem CID155758474
Molecular FormulaC26H27ClF2N6O3
Molecular Weight544.99 g/mol
Exact Mass544.18
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]quinolin-6-one
SMILESCn1c(=O)c2c(c3cc(Nc4nc(N5C6CCC5COC6)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIInChI=1S/C26H27ClF2N6O3/c1-34-19-7-4-14(31-23-18(27)9-30-25(33-23)35-15-5-6-16(35)11-37-10-15)8-17(19)20-21(24(34)36)38-12-26(28,29)22(32-20)13-2-3-13/h4,7-9,13,15-16,22,32H,2-3,5-6,10-12H2,1H3,(H,30,31,33)/t15?,16?,22-/m0/s1
InChIKeyKFIPMJYXLUAZAW-LGHDPPOTSA-N
XLogP4.31
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.99
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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]quinolin-6-one with MolForge

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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]quinolin-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]quinolin-6-one (CID 155758474) 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]quinolin-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]quinolin-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]quinolin-6-one is Cn1c(=O)c2c(c3cc(Nc4nc(N5C6CCC5COC6)ncc4Cl)ccc31)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]quinolin-6-one?
The InChIKey is KFIPMJYXLUAZAW-LGHDPPOTSA-N. The full InChI is InChI=1S/C26H27ClF2N6O3/c1-34-19-7-4-14(31-23-18(27)9-30-25(33-23)35-15-5-6-16(35)11-37-10-15)8-17(19)20-21(24(34)36)38-12-26(28,29)22(32-20)13-2-3-13/h4,7-9,13,15-16,22,32H,2-3,5-6,10-12H2,1H3,(H,30,31,33)/t15?,16?,22-/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]quinolin-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]quinolin-6-one has a molecular weight of 544.99 g/mol, XLogP of 4.31, 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-(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]quinolin-6-one is sourced from PubChem (CID 155758474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).