(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

C27H30ClF2N5O3 — CID 156726841

IUPAC(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
SMILESC[C@H]1CC(O)CN(c2cc(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)c(Cl)cn2)C1
InChIInChI=1S/C27H30ClF2N5O3/c1-14-7-17(36)12-35(11-14)22-9-20(19(28)10-31-22)32-16-5-6-21-18(8-16)23-24(26(37)34(21)2)38-13-27(29,30)25(33-23)15-3-4-15/h5-6,8-10,14-15,17,25,33,36H,3-4,7,11-13H2,1-2H3,(H,31,32)/t14-,17?,25-/m0/s1
InChIKeyZGMZUSHURIOBHU-XAUNMNBISA-N
MW546.02 g/mol
LogP4.76
Rot. Bonds4

About (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

(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 (PubChem CID 156726841) has the molecular formula C27H30ClF2N5O3 and a molecular weight of 546.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156726841
Molecular FormulaC27H30ClF2N5O3
Molecular Weight546.02 g/mol
Exact Mass545.20
IUPAC Name(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
SMILESC[C@H]1CC(O)CN(c2cc(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)c(Cl)cn2)C1
InChIInChI=1S/C27H30ClF2N5O3/c1-14-7-17(36)12-35(11-14)22-9-20(19(28)10-31-22)32-16-5-6-21-18(8-16)23-24(26(37)34(21)2)38-13-27(29,30)25(33-23)15-3-4-15/h5-6,8-10,14-15,17,25,33,36H,3-4,7,11-13H2,1-2H3,(H,31,32)/t14-,17?,25-/m0/s1
InChIKeyZGMZUSHURIOBHU-XAUNMNBISA-N
XLogP4.76
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.02
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
(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-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
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-[[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]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170433282
3-[7-[4-[[4-[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]-2-pyridinyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170433448
10-amino-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
CID 155758518
3-[6-[[(3R,4R)-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]-3-methylpiperidin-4-yl]amino]-1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-2,6-dione
CID 176936322
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-[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CC(O)CN(c2cc(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)c(Cl)cn2)C1.
What is the InChIKey of (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?
The InChIKey is ZGMZUSHURIOBHU-XAUNMNBISA-N. The full InChI is InChI=1S/C27H30ClF2N5O3/c1-14-7-17(36)12-35(11-14)22-9-20(19(28)10-31-22)32-16-5-6-21-18(8-16)23-24(26(37)34(21)2)38-13-27(29,30)25(33-23)15-3-4-15/h5-6,8-10,14-15,17,25,33,36H,3-4,7,11-13H2,1-2H3,(H,31,32)/t14-,17?,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 546.02 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156726841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).