ethyl 7-[1-benzhydryloxycarbonyl-3-(methoxymethoxy)cyclopentyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate

C36H36FNO7 — CID 10100316

IUPACethyl 7-[1-benzhydryloxycarbonyl-3-(methoxymethoxy)cyclopentyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2cc(C3(C(=O)OC(c4ccccc4)c4ccccc4)CCC(OCOC)C3)c(F)cc2c1=O
InChIInChI=1S/C36H36FNO7/c1-3-43-34(40)28-21-38(25-14-15-25)31-19-29(30(37)18-27(31)32(28)39)36(17-16-26(20-36)44-22-42-2)35(41)45-33(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,18-19,21,25-26,33H,3,14-17,20,22H2,1-2H3
InChIKeyRICHLTGKWPHTDW-UHFFFAOYSA-N
MW613.68 g/mol
LogP6.40
Rot. Bonds11

About ethyl 7-[1-benzhydryloxycarbonyl-3-(methoxymethoxy)cyclopentyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate

ethyl 7-[1-benzhydryloxycarbonyl-3-(methoxymethoxy)cyclopentyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 10100316) has the molecular formula C36H36FNO7 and a molecular weight of 613.68 g/mol. Its IUPAC name is ethyl 7-[1-benzhydryloxycarbonyl-3-(methoxymethoxy)cyclopentyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[1-benzhydryloxycarbonyl-3-(methoxymethoxy)cyclopentyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID10100316
Molecular FormulaC36H36FNO7
Molecular Weight613.68 g/mol
Exact Mass613.25
IUPAC Nameethyl 7-[1-benzhydryloxycarbonyl-3-(methoxymethoxy)cyclopentyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2cc(C3(C(=O)OC(c4ccccc4)c4ccccc4)CCC(OCOC)C3)c(F)cc2c1=O
InChIInChI=1S/C36H36FNO7/c1-3-43-34(40)28-21-38(25-14-15-25)31-19-29(30(37)18-27(31)32(28)39)36(17-16-26(20-36)44-22-42-2)35(41)45-33(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,18-19,21,25-26,33H,3,14-17,20,22H2,1-2H3
InChIKeyRICHLTGKWPHTDW-UHFFFAOYSA-N
XLogP6.40
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.68
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 7-[1-benzhydryloxycarbonyl-3-(methoxymethoxy)cyclopentyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 7-[1-(azidomethyl)cyclopropyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 10044641
ethyl 1-cyclopropyl-6-fluoro-7-(3-hydroxyprop-1-en-2-yl)-4-oxoquinoline-3-carboxylate
CID 11724246
ethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate
CID 10065267
ethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 14515103
ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 14422910
ethyl 6-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylate
CID 166439322
propyl 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 155405950
2-ethoxyethyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 154631855
4-methoxybutyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 146717195
ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methoxycarbonyl-2,2-diphenylcyclopentyl)-4-oxoquinoline-3-carboxylate
CID 67644640
ethyl 7-(3-azidocyclopentyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 10022894
ethyl 7-[2-(azidomethyl)cyclopropyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 10044640

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[1-benzhydryloxycarbonyl-3-(methoxymethoxy)cyclopentyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-[1-benzhydryloxycarbonyl-3-(methoxymethoxy)cyclopentyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (CID 10100316) is ethyl 7-[1-benzhydryloxycarbonyl-3-(methoxymethoxy)cyclopentyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-[1-benzhydryloxycarbonyl-3-(methoxymethoxy)cyclopentyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-[1-benzhydryloxycarbonyl-3-(methoxymethoxy)cyclopentyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2cc(C3(C(=O)OC(c4ccccc4)c4ccccc4)CCC(OCOC)C3)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-[1-benzhydryloxycarbonyl-3-(methoxymethoxy)cyclopentyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is RICHLTGKWPHTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FNO7/c1-3-43-34(40)28-21-38(25-14-15-25)31-19-29(30(37)18-27(31)32(28)39)36(17-16-26(20-36)44-22-42-2)35(41)45-33(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,18-19,21,25-26,33H,3,14-17,20,22H2,1-2H3.
What are the key properties of ethyl 7-[1-benzhydryloxycarbonyl-3-(methoxymethoxy)cyclopentyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
ethyl 7-[1-benzhydryloxycarbonyl-3-(methoxymethoxy)cyclopentyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 613.68 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[1-benzhydryloxycarbonyl-3-(methoxymethoxy)cyclopentyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10100316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).