[1-[5-chloro-4-[(7-methyl-6-methylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-4,4-difluoropiperidin-3-yl]methanol

C24H27ClF2N6O2 — CID 167211601

IUPAC[1-[5-chloro-4-[(7-methyl-6-methylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-4,4-difluoropiperidin-3-yl]methanol
SMILESC=C1C2=C(NCCCO2)c2cc(Nc3nc(N4CCC(F)(F)C(CO)C4)ncc3Cl)ccc2N1C
InChIInChI=1S/C24H27ClF2N6O2/c1-14-21-20(28-7-3-9-35-21)17-10-16(4-5-19(17)32(14)2)30-22-18(25)11-29-23(31-22)33-8-6-24(26,27)15(12-33)13-34/h4-5,10-11,15,28,34H,1,3,6-9,12-13H2,2H3,(H,29,30,31)
InChIKeySFIBQQMVQQWAEM-UHFFFAOYSA-N
MW504.97 g/mol
LogP3.97
Rot. Bonds4

About [1-[5-chloro-4-[(7-methyl-6-methylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-4,4-difluoropiperidin-3-yl]methanol

[1-[5-chloro-4-[(7-methyl-6-methylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-4,4-difluoropiperidin-3-yl]methanol (PubChem CID 167211601) has the molecular formula C24H27ClF2N6O2 and a molecular weight of 504.97 g/mol. Its IUPAC name is [1-[5-chloro-4-[(7-methyl-6-methylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-4,4-difluoropiperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[5-chloro-4-[(7-methyl-6-methylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-4,4-difluoropiperidin-3-yl]methanol
PubChem CID167211601
Molecular FormulaC24H27ClF2N6O2
Molecular Weight504.97 g/mol
Exact Mass504.19
IUPAC Name[1-[5-chloro-4-[(7-methyl-6-methylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-4,4-difluoropiperidin-3-yl]methanol
SMILESC=C1C2=C(NCCCO2)c2cc(Nc3nc(N4CCC(F)(F)C(CO)C4)ncc3Cl)ccc2N1C
InChIInChI=1S/C24H27ClF2N6O2/c1-14-21-20(28-7-3-9-35-21)17-10-16(4-5-19(17)32(14)2)30-22-18(25)11-29-23(31-22)33-8-6-24(26,27)15(12-33)13-34/h4-5,10-11,15,28,34H,1,3,6-9,12-13H2,2H3,(H,29,30,31)
InChIKeySFIBQQMVQQWAEM-UHFFFAOYSA-N
XLogP3.97
TPSA85.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.97
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [1-[5-chloro-4-[(7-methyl-6-methylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-4,4-difluoropiperidin-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[5-chloro-4-[(7-methyl-6-methylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-4,4-difluoropiperidin-3-yl]methanol?
The IUPAC name of [1-[5-chloro-4-[(7-methyl-6-methylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-4,4-difluoropiperidin-3-yl]methanol (CID 167211601) is [1-[5-chloro-4-[(7-methyl-6-methylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-4,4-difluoropiperidin-3-yl]methanol.
What is the SMILES notation for [1-[5-chloro-4-[(7-methyl-6-methylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-4,4-difluoropiperidin-3-yl]methanol?
The canonical SMILES for [1-[5-chloro-4-[(7-methyl-6-methylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-4,4-difluoropiperidin-3-yl]methanol is C=C1C2=C(NCCCO2)c2cc(Nc3nc(N4CCC(F)(F)C(CO)C4)ncc3Cl)ccc2N1C.
What is the InChIKey of [1-[5-chloro-4-[(7-methyl-6-methylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-4,4-difluoropiperidin-3-yl]methanol?
The InChIKey is SFIBQQMVQQWAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2N6O2/c1-14-21-20(28-7-3-9-35-21)17-10-16(4-5-19(17)32(14)2)30-22-18(25)11-29-23(31-22)33-8-6-24(26,27)15(12-33)13-34/h4-5,10-11,15,28,34H,1,3,6-9,12-13H2,2H3,(H,29,30,31).
What are the key properties of [1-[5-chloro-4-[(7-methyl-6-methylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-4,4-difluoropiperidin-3-yl]methanol?
[1-[5-chloro-4-[(7-methyl-6-methylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-4,4-difluoropiperidin-3-yl]methanol has a molecular weight of 504.97 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-chloro-4-[(7-methyl-6-methylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-4,4-difluoropiperidin-3-yl]methanol is sourced from PubChem (CID 167211601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).