(2S)-10-[[5-chloro-2-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4,5a,11b-tetrahydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one

C25H29ClF2N6O2 — CID 171740093

IUPAC(2S)-10-[[5-chloro-2-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4,5a,11b-tetrahydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESC[C@@H]1CCN(c2ncc(Cl)c(Nc3ccc4c(c3)C3N[C@@H](C5CC5)C(F)(F)COC3C(=O)N4C)n2)C1
InChIInChI=1S/C25H29ClF2N6O2/c1-13-7-8-34(11-13)24-29-10-17(26)22(32-24)30-15-5-6-18-16(9-15)19-20(23(35)33(18)2)36-12-25(27,28)21(31-19)14-3-4-14/h5-6,9-10,13-14,19-21,31H,3-4,7-8,11-12H2,1-2H3,(H,29,30,32)/t13-,19?,20?,21+/m1/s1
InChIKeyUQCKCASBCZXGQV-ZPPWXEGQSA-N
MW519.00 g/mol
LogP4.14
Rot. Bonds4

About (2S)-10-[[5-chloro-2-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4,5a,11b-tetrahydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one

(2S)-10-[[5-chloro-2-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4,5a,11b-tetrahydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one (PubChem CID 171740093) has the molecular formula C25H29ClF2N6O2 and a molecular weight of 519.00 g/mol. Its IUPAC name is (2S)-10-[[5-chloro-2-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4,5a,11b-tetrahydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one.

Molecular Properties

Compound Name(2S)-10-[[5-chloro-2-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4,5a,11b-tetrahydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
PubChem CID171740093
Molecular FormulaC25H29ClF2N6O2
Molecular Weight519.00 g/mol
Exact Mass518.20
IUPAC Name(2S)-10-[[5-chloro-2-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4,5a,11b-tetrahydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESC[C@@H]1CCN(c2ncc(Cl)c(Nc3ccc4c(c3)C3N[C@@H](C5CC5)C(F)(F)COC3C(=O)N4C)n2)C1
InChIInChI=1S/C25H29ClF2N6O2/c1-13-7-8-34(11-13)24-29-10-17(26)22(32-24)30-15-5-6-18-16(9-15)19-20(23(35)33(18)2)36-12-25(27,28)21(31-19)14-3-4-14/h5-6,9-10,13-14,19-21,31H,3-4,7-8,11-12H2,1-2H3,(H,29,30,32)/t13-,19?,20?,21+/m1/s1
InChIKeyUQCKCASBCZXGQV-ZPPWXEGQSA-N
XLogP4.14
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.00
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-10-[[5-chloro-2-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4,5a,11b-tetrahydro-1H-[1,4]oxazepino[2,3-c]quinolin-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-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
5-[[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-yl-3H-indol-2-one
CID 176947833
3-[7-[1-[[(3S,4R)-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]-3-methylpiperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170433256
3-[7-[4-[[(3S,4S)-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]-3-methylpiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170434738
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-[7-[1-[[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]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170432831
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-[4-[[(3S,4S)-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]-3-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170432935
(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
3-[7-[4-[(1S)-1-[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]pyrimidin-2-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170433203
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

Frequently Asked Questions

What is the IUPAC name of (2S)-10-[[5-chloro-2-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4,5a,11b-tetrahydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
The IUPAC name of (2S)-10-[[5-chloro-2-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4,5a,11b-tetrahydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one (CID 171740093) is (2S)-10-[[5-chloro-2-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4,5a,11b-tetrahydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one.
What is the SMILES notation for (2S)-10-[[5-chloro-2-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4,5a,11b-tetrahydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
The canonical SMILES for (2S)-10-[[5-chloro-2-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4,5a,11b-tetrahydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one is C[C@@H]1CCN(c2ncc(Cl)c(Nc3ccc4c(c3)C3N[C@@H](C5CC5)C(F)(F)COC3C(=O)N4C)n2)C1.
What is the InChIKey of (2S)-10-[[5-chloro-2-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4,5a,11b-tetrahydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
The InChIKey is UQCKCASBCZXGQV-ZPPWXEGQSA-N. The full InChI is InChI=1S/C25H29ClF2N6O2/c1-13-7-8-34(11-13)24-29-10-17(26)22(32-24)30-15-5-6-18-16(9-15)19-20(23(35)33(18)2)36-12-25(27,28)21(31-19)14-3-4-14/h5-6,9-10,13-14,19-21,31H,3-4,7-8,11-12H2,1-2H3,(H,29,30,32)/t13-,19?,20?,21+/m1/s1.
What are the key properties of (2S)-10-[[5-chloro-2-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4,5a,11b-tetrahydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
(2S)-10-[[5-chloro-2-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4,5a,11b-tetrahydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one has a molecular weight of 519.00 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-10-[[5-chloro-2-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4,5a,11b-tetrahydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one is sourced from PubChem (CID 171740093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).