N-[[(5S)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-7-methoxy-2-methylquinoline-3-carboxamide

C28H30FN5O5 — CID 11984554

IUPACN-[[(5S)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-7-methoxy-2-methylquinoline-3-carboxamide
SMILESCOc1ccc2cc(C(=O)NC[C@H]3CN(c4ccc(N5CCN(C(C)=O)CC5)c(F)c4)C(=O)O3)c(C)nc2c1
InChIInChI=1S/C28H30FN5O5/c1-17-23(12-19-4-6-21(38-3)14-25(19)31-17)27(36)30-15-22-16-34(28(37)39-22)20-5-7-26(24(29)13-20)33-10-8-32(9-11-33)18(2)35/h4-7,12-14,22H,8-11,15-16H2,1-3H3,(H,30,36)/t22-/m0/s1
InChIKeyBSJASGDDQQEMLY-QFIPXVFZSA-N
MW535.58 g/mol
LogP3.11
Rot. Bonds6

About N-[[(5S)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-7-methoxy-2-methylquinoline-3-carboxamide

N-[[(5S)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-7-methoxy-2-methylquinoline-3-carboxamide (PubChem CID 11984554) has the molecular formula C28H30FN5O5 and a molecular weight of 535.58 g/mol. Its IUPAC name is N-[[(5S)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-7-methoxy-2-methylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-7-methoxy-2-methylquinoline-3-carboxamide
PubChem CID11984554
Molecular FormulaC28H30FN5O5
Molecular Weight535.58 g/mol
Exact Mass535.22
IUPAC NameN-[[(5S)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-7-methoxy-2-methylquinoline-3-carboxamide
SMILESCOc1ccc2cc(C(=O)NC[C@H]3CN(c4ccc(N5CCN(C(C)=O)CC5)c(F)c4)C(=O)O3)c(C)nc2c1
InChIInChI=1S/C28H30FN5O5/c1-17-23(12-19-4-6-21(38-3)14-25(19)31-17)27(36)30-15-22-16-34(28(37)39-22)20-5-7-26(24(29)13-20)33-10-8-32(9-11-33)18(2)35/h4-7,12-14,22H,8-11,15-16H2,1-3H3,(H,30,36)/t22-/m0/s1
InChIKeyBSJASGDDQQEMLY-QFIPXVFZSA-N
XLogP3.11
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[[(5S)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-7-methoxy-2-methylquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-7-methoxy-2-methylquinoline-3-carboxamide?
The IUPAC name of N-[[(5S)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-7-methoxy-2-methylquinoline-3-carboxamide (CID 11984554) is N-[[(5S)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-7-methoxy-2-methylquinoline-3-carboxamide.
What is the SMILES notation for N-[[(5S)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-7-methoxy-2-methylquinoline-3-carboxamide?
The canonical SMILES for N-[[(5S)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-7-methoxy-2-methylquinoline-3-carboxamide is COc1ccc2cc(C(=O)NC[C@H]3CN(c4ccc(N5CCN(C(C)=O)CC5)c(F)c4)C(=O)O3)c(C)nc2c1.
What is the InChIKey of N-[[(5S)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-7-methoxy-2-methylquinoline-3-carboxamide?
The InChIKey is BSJASGDDQQEMLY-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30FN5O5/c1-17-23(12-19-4-6-21(38-3)14-25(19)31-17)27(36)30-15-22-16-34(28(37)39-22)20-5-7-26(24(29)13-20)33-10-8-32(9-11-33)18(2)35/h4-7,12-14,22H,8-11,15-16H2,1-3H3,(H,30,36)/t22-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-7-methoxy-2-methylquinoline-3-carboxamide?
N-[[(5S)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-7-methoxy-2-methylquinoline-3-carboxamide has a molecular weight of 535.58 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-7-methoxy-2-methylquinoline-3-carboxamide is sourced from PubChem (CID 11984554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).