(2S)-2,6-diamino-N-[2-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]ethyl]hexanamide

C27H35FN4O4 — CID 67461733

IUPAC(2S)-2,6-diamino-N-[2-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]ethyl]hexanamide
SMILESCCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(CCNC(=O)[C@@H](N)CCCCN)c12
InChIInChI=1S/C27H35FN4O4/c1-3-16-36-23-12-11-21(28)24-25(23)32(15-14-31-27(34)22(30)6-4-5-13-29)17-20(26(24)33)18-7-9-19(35-2)10-8-18/h7-12,17,22H,3-6,13-16,29-30H2,1-2H3,(H,31,34)/t22-/m0/s1
InChIKeyHIQKARLNOWCAPZ-QFIPXVFZSA-N
MW498.60 g/mol
LogP3.18
Rot. Bonds13

About (2S)-2,6-diamino-N-[2-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]ethyl]hexanamide

(2S)-2,6-diamino-N-[2-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]ethyl]hexanamide (PubChem CID 67461733) has the molecular formula C27H35FN4O4 and a molecular weight of 498.60 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[2-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]ethyl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[2-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]ethyl]hexanamide
PubChem CID67461733
Molecular FormulaC27H35FN4O4
Molecular Weight498.60 g/mol
Exact Mass498.26
IUPAC Name(2S)-2,6-diamino-N-[2-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]ethyl]hexanamide
SMILESCCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(CCNC(=O)[C@@H](N)CCCCN)c12
InChIInChI=1S/C27H35FN4O4/c1-3-16-36-23-12-11-21(28)24-25(23)32(15-14-31-27(34)22(30)6-4-5-13-29)17-20(26(24)33)18-7-9-19(35-2)10-8-18/h7-12,17,22H,3-6,13-16,29-30H2,1-2H3,(H,31,34)/t22-/m0/s1
InChIKeyHIQKARLNOWCAPZ-QFIPXVFZSA-N
XLogP3.18
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]propyl]acetamide
CID 154461103
2-chloro-N-[3-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]propyl]acetamide
CID 58492561
1-(2-ethoxyethyl)-5-fluoro-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one
CID 66917324
5-fluoro-1-[2-(3-hydroxypropylsulfonyl)ethyl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one
CID 58492443
5-fluoro-3-(4-methoxyphenyl)-1-(2-phenylmethoxyethyl)-8-propoxyquinolin-4-one
CID 151128827
[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-ditert-butylphosphoryloxyacetate
CID 141387471
5-fluoro-3-(4-methoxyphenyl)-1-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfinylethyl]-8-propoxyquinolin-4-one
CID 70227017
5-fluoro-3-(4-methoxyphenyl)-1-(2-oxo-3-piperidin-4-ylpropyl)-8-propoxyquinolin-4-one
CID 58492446
[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate
CID 56598860
tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate
CID 86762137
[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl dihydrogen phosphate
CID 58492524
1-(4-bromobutyl)-8-butyl-5-fluoro-3-(4-methoxyphenyl)quinolin-4-one
CID 70226869

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[2-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]ethyl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[2-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]ethyl]hexanamide (CID 67461733) is (2S)-2,6-diamino-N-[2-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]ethyl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[2-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]ethyl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[2-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]ethyl]hexanamide is CCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(CCNC(=O)[C@@H](N)CCCCN)c12.
What is the InChIKey of (2S)-2,6-diamino-N-[2-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]ethyl]hexanamide?
The InChIKey is HIQKARLNOWCAPZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H35FN4O4/c1-3-16-36-23-12-11-21(28)24-25(23)32(15-14-31-27(34)22(30)6-4-5-13-29)17-20(26(24)33)18-7-9-19(35-2)10-8-18/h7-12,17,22H,3-6,13-16,29-30H2,1-2H3,(H,31,34)/t22-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[2-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]ethyl]hexanamide?
(2S)-2,6-diamino-N-[2-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]ethyl]hexanamide has a molecular weight of 498.60 g/mol, XLogP of 3.18, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[2-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]ethyl]hexanamide is sourced from PubChem (CID 67461733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).