[1-[[(5R)-2-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

C24H30ClFN4O2S — CID 176866579

IUPAC[1-[[(5R)-2-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESO=[S@@]1CCCCc2nc(N3CCC(c4ccc(Cl)cc4)C(F)C3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C24H30ClFN4O2S/c25-17-7-5-16(6-8-17)18-9-12-30(14-19(18)26)23-27-20-4-1-2-13-33(32)21(20)22(28-23)29-24(15-31)10-3-11-24/h5-8,18-19,31H,1-4,9-15H2,(H,27,28,29)/t18?,19?,33-/m1/s1
InChIKeyHBPJOLJLGAMQRQ-DIONPFJRSA-N
MW493.05 g/mol
LogP4.23
Rot. Bonds5

About [1-[[(5R)-2-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

[1-[[(5R)-2-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (PubChem CID 176866579) has the molecular formula C24H30ClFN4O2S and a molecular weight of 493.05 g/mol. Its IUPAC name is [1-[[(5R)-2-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[[(5R)-2-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
PubChem CID176866579
Molecular FormulaC24H30ClFN4O2S
Molecular Weight493.05 g/mol
Exact Mass492.18
IUPAC Name[1-[[(5R)-2-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESO=[S@@]1CCCCc2nc(N3CCC(c4ccc(Cl)cc4)C(F)C3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C24H30ClFN4O2S/c25-17-7-5-16(6-8-17)18-9-12-30(14-19(18)26)23-27-20-4-1-2-13-33(32)21(20)22(28-23)29-24(15-31)10-3-11-24/h5-8,18-19,31H,1-4,9-15H2,(H,27,28,29)/t18?,19?,33-/m1/s1
InChIKeyHBPJOLJLGAMQRQ-DIONPFJRSA-N
XLogP4.23
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.05
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[[(5R)-2-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[(5R)-2-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The IUPAC name of [1-[[(5R)-2-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (CID 176866579) is [1-[[(5R)-2-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[[(5R)-2-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The canonical SMILES for [1-[[(5R)-2-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is O=[S@@]1CCCCc2nc(N3CCC(c4ccc(Cl)cc4)C(F)C3)nc(NC3(CO)CCC3)c21.
What is the InChIKey of [1-[[(5R)-2-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The InChIKey is HBPJOLJLGAMQRQ-DIONPFJRSA-N. The full InChI is InChI=1S/C24H30ClFN4O2S/c25-17-7-5-16(6-8-17)18-9-12-30(14-19(18)26)23-27-20-4-1-2-13-33(32)21(20)22(28-23)29-24(15-31)10-3-11-24/h5-8,18-19,31H,1-4,9-15H2,(H,27,28,29)/t18?,19?,33-/m1/s1.
What are the key properties of [1-[[(5R)-2-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
[1-[[(5R)-2-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol has a molecular weight of 493.05 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(5R)-2-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176866579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).