N-[(1S)-1-cyclohexylethyl]-7-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide

C29H33FN4O2 — CID 10184812

IUPACN-[(1S)-1-cyclohexylethyl]-7-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCNC(=O)C2)c(-c2ccccc2)nc2cc(F)ccc12)C1CCCCC1
InChIInChI=1S/C29H33FN4O2/c1-19(20-8-4-2-5-9-20)32-29(36)27-23-13-12-22(30)16-25(23)33-28(21-10-6-3-7-11-21)24(27)17-34-15-14-31-26(35)18-34/h3,6-7,10-13,16,19-20H,2,4-5,8-9,14-15,17-18H2,1H3,(H,31,35)(H,32,36)/t19-/m0/s1
InChIKeyRCBHNAIJPNNROD-IBGZPJMESA-N
MW488.61 g/mol
LogP4.67
Rot. Bonds6

About N-[(1S)-1-cyclohexylethyl]-7-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide

N-[(1S)-1-cyclohexylethyl]-7-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide (PubChem CID 10184812) has the molecular formula C29H33FN4O2 and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-7-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-7-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
PubChem CID10184812
Molecular FormulaC29H33FN4O2
Molecular Weight488.61 g/mol
Exact Mass488.26
IUPAC NameN-[(1S)-1-cyclohexylethyl]-7-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCNC(=O)C2)c(-c2ccccc2)nc2cc(F)ccc12)C1CCCCC1
InChIInChI=1S/C29H33FN4O2/c1-19(20-8-4-2-5-9-20)32-29(36)27-23-13-12-22(30)16-25(23)33-28(21-10-6-3-7-11-21)24(27)17-34-15-14-31-26(35)18-34/h3,6-7,10-13,16,19-20H,2,4-5,8-9,14-15,17-18H2,1H3,(H,31,35)(H,32,36)/t19-/m0/s1
InChIKeyRCBHNAIJPNNROD-IBGZPJMESA-N
XLogP4.67
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-7-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-7-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide (CID 10184812) is N-[(1S)-1-cyclohexylethyl]-7-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-7-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-7-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide is C[C@H](NC(=O)c1c(CN2CCNC(=O)C2)c(-c2ccccc2)nc2cc(F)ccc12)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-7-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is RCBHNAIJPNNROD-IBGZPJMESA-N. The full InChI is InChI=1S/C29H33FN4O2/c1-19(20-8-4-2-5-9-20)32-29(36)27-23-13-12-22(30)16-25(23)33-28(21-10-6-3-7-11-21)24(27)17-34-15-14-31-26(35)18-34/h3,6-7,10-13,16,19-20H,2,4-5,8-9,14-15,17-18H2,1H3,(H,31,35)(H,32,36)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-7-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide?
N-[(1S)-1-cyclohexylethyl]-7-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 488.61 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-7-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 10184812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).