4-(7-chloroquinolin-4-yl)-N-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]piperazine-1-carboxamide

C27H29ClFN5O2 — CID 11756048

IUPAC4-(7-chloroquinolin-4-yl)-N-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]piperazine-1-carboxamide
SMILESO=C(N[C@H]1CCCCN(Cc2ccc(F)cc2)C1=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C27H29ClFN5O2/c28-20-6-9-22-24(17-20)30-11-10-25(22)32-13-15-33(16-14-32)27(36)31-23-3-1-2-12-34(26(23)35)18-19-4-7-21(29)8-5-19/h4-11,17,23H,1-3,12-16,18H2,(H,31,36)/t23-/m0/s1
InChIKeyWHFNTSXJYJDHAA-QHCPKHFHSA-N
MW510.01 g/mol
LogP4.44
Rot. Bonds4

About 4-(7-chloroquinolin-4-yl)-N-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]piperazine-1-carboxamide

4-(7-chloroquinolin-4-yl)-N-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]piperazine-1-carboxamide (PubChem CID 11756048) has the molecular formula C27H29ClFN5O2 and a molecular weight of 510.01 g/mol. Its IUPAC name is 4-(7-chloroquinolin-4-yl)-N-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(7-chloroquinolin-4-yl)-N-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]piperazine-1-carboxamide
PubChem CID11756048
Molecular FormulaC27H29ClFN5O2
Molecular Weight510.01 g/mol
Exact Mass509.20
IUPAC Name4-(7-chloroquinolin-4-yl)-N-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]piperazine-1-carboxamide
SMILESO=C(N[C@H]1CCCCN(Cc2ccc(F)cc2)C1=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C27H29ClFN5O2/c28-20-6-9-22-24(17-20)30-11-10-25(22)32-13-15-33(16-14-32)27(36)31-23-3-1-2-12-34(26(23)35)18-19-4-7-21(29)8-5-19/h4-11,17,23H,1-3,12-16,18H2,(H,31,36)/t23-/m0/s1
InChIKeyWHFNTSXJYJDHAA-QHCPKHFHSA-N
XLogP4.44
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.01
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloroquinolin-4-yl)-N-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(7-chloroquinolin-4-yl)-N-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]piperazine-1-carboxamide (CID 11756048) is 4-(7-chloroquinolin-4-yl)-N-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(7-chloroquinolin-4-yl)-N-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(7-chloroquinolin-4-yl)-N-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]piperazine-1-carboxamide is O=C(N[C@H]1CCCCN(Cc2ccc(F)cc2)C1=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of 4-(7-chloroquinolin-4-yl)-N-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]piperazine-1-carboxamide?
The InChIKey is WHFNTSXJYJDHAA-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29ClFN5O2/c28-20-6-9-22-24(17-20)30-11-10-25(22)32-13-15-33(16-14-32)27(36)31-23-3-1-2-12-34(26(23)35)18-19-4-7-21(29)8-5-19/h4-11,17,23H,1-3,12-16,18H2,(H,31,36)/t23-/m0/s1.
What are the key properties of 4-(7-chloroquinolin-4-yl)-N-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]piperazine-1-carboxamide?
4-(7-chloroquinolin-4-yl)-N-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]piperazine-1-carboxamide has a molecular weight of 510.01 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloroquinolin-4-yl)-N-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 11756048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).