N-[(3S,5R)-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]-5-methylpiperidin-3-yl]acetamide

C28H32ClF2N7O3 — CID 156726832

IUPACN-[(3S,5R)-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]-5-methylpiperidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@H](C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
InChIInChI=1S/C28H32ClF2N7O3/c1-14-8-18(33-15(2)39)12-38(11-14)27-32-10-20(29)25(36-27)34-17-6-7-21-19(9-17)22-23(26(40)37(21)3)41-13-28(30,31)24(35-22)16-4-5-16/h6-7,9-10,14,16,18,24,35H,4-5,8,11-13H2,1-3H3,(H,33,39)(H,32,34,36)/t14-,18+,24+/m1/s1
InChIKeyYJEGTRPXGMXUTO-OSDILXSKSA-N
MW588.06 g/mol
LogP4.29
Rot. Bonds5

About N-[(3S,5R)-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]-5-methylpiperidin-3-yl]acetamide

N-[(3S,5R)-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]-5-methylpiperidin-3-yl]acetamide (PubChem CID 156726832) has the molecular formula C28H32ClF2N7O3 and a molecular weight of 588.06 g/mol. Its IUPAC name is N-[(3S,5R)-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]-5-methylpiperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,5R)-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]-5-methylpiperidin-3-yl]acetamide
PubChem CID156726832
Molecular FormulaC28H32ClF2N7O3
Molecular Weight588.06 g/mol
Exact Mass587.22
IUPAC NameN-[(3S,5R)-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]-5-methylpiperidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@H](C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
InChIInChI=1S/C28H32ClF2N7O3/c1-14-8-18(33-15(2)39)12-38(11-14)27-32-10-20(29)25(36-27)34-17-6-7-21-19(9-17)22-23(26(40)37(21)3)41-13-28(30,31)24(35-22)16-4-5-16/h6-7,9-10,14,16,18,24,35H,4-5,8,11-13H2,1-3H3,(H,33,39)(H,32,34,36)/t14-,18+,24+/m1/s1
InChIKeyYJEGTRPXGMXUTO-OSDILXSKSA-N
XLogP4.29
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.06
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(3S,5R)-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]-5-methylpiperidin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-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]-5-methylpiperidin-3-yl]acetamide?
The IUPAC name of N-[(3S,5R)-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]-5-methylpiperidin-3-yl]acetamide (CID 156726832) is N-[(3S,5R)-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]-5-methylpiperidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,5R)-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]-5-methylpiperidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,5R)-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]-5-methylpiperidin-3-yl]acetamide is CC(=O)N[C@H]1C[C@@H](C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1.
What is the InChIKey of N-[(3S,5R)-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]-5-methylpiperidin-3-yl]acetamide?
The InChIKey is YJEGTRPXGMXUTO-OSDILXSKSA-N. The full InChI is InChI=1S/C28H32ClF2N7O3/c1-14-8-18(33-15(2)39)12-38(11-14)27-32-10-20(29)25(36-27)34-17-6-7-21-19(9-17)22-23(26(40)37(21)3)41-13-28(30,31)24(35-22)16-4-5-16/h6-7,9-10,14,16,18,24,35H,4-5,8,11-13H2,1-3H3,(H,33,39)(H,32,34,36)/t14-,18+,24+/m1/s1.
What are the key properties of N-[(3S,5R)-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]-5-methylpiperidin-3-yl]acetamide?
N-[(3S,5R)-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]-5-methylpiperidin-3-yl]acetamide has a molecular weight of 588.06 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-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]-5-methylpiperidin-3-yl]acetamide is sourced from PubChem (CID 156726832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).