(1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-13-(3-fluoropropoxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C33H40ClFN4O8 — CID 11388314

IUPAC(1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-13-(3-fluoropropoxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@H]4/C=C\CCCC[C@H](NC(=O)OCCCF)CC(=O)N3C2)c2cccc(Cl)c2n1
InChIInChI=1S/C33H40ClFN4O8/c1-2-45-27-17-26(23-11-7-12-24(34)29(23)37-27)47-22-16-25-30(41)38-33(31(42)43)18-20(33)9-5-3-4-6-10-21(15-28(40)39(25)19-22)36-32(44)46-14-8-13-35/h5,7,9,11-12,17,20-22,25H,2-4,6,8,10,13-16,18-19H2,1H3,(H,36,44)(H,38,41)(H,42,43)/b9-5-/t20-,21+,22-,25+,33-/m1/s1
InChIKeyLVGDNGGNFZSVEY-IPSZBXDTSA-N
MW675.15 g/mol
LogP4.57
Rot. Bonds9

About (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-13-(3-fluoropropoxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-13-(3-fluoropropoxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11388314) has the molecular formula C33H40ClFN4O8 and a molecular weight of 675.15 g/mol. Its IUPAC name is (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-13-(3-fluoropropoxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-13-(3-fluoropropoxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID11388314
Molecular FormulaC33H40ClFN4O8
Molecular Weight675.15 g/mol
Exact Mass674.25
IUPAC Name(1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-13-(3-fluoropropoxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@H]4/C=C\CCCC[C@H](NC(=O)OCCCF)CC(=O)N3C2)c2cccc(Cl)c2n1
InChIInChI=1S/C33H40ClFN4O8/c1-2-45-27-17-26(23-11-7-12-24(34)29(23)37-27)47-22-16-25-30(41)38-33(31(42)43)18-20(33)9-5-3-4-6-10-21(15-28(40)39(25)19-22)36-32(44)46-14-8-13-35/h5,7,9,11-12,17,20-22,25H,2-4,6,8,10,13-16,18-19H2,1H3,(H,36,44)(H,38,41)(H,42,43)/b9-5-/t20-,21+,22-,25+,33-/m1/s1
InChIKeyLVGDNGGNFZSVEY-IPSZBXDTSA-N
XLogP4.57
TPSA156.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.15
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-13-(3-fluoropropoxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

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Related Compounds

(1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2,15-dioxo-13-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11342923
(1S,4R,6R,7Z,13S,18R)-18-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973540
3-fluoropropyl N-[(1S,4R,6R,7Z,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-13-yl]carbamate
CID 11973542
(1S,4R,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2-ethoxy-8-ethylsulfonylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11308662
(1S,4R,6R,7Z,13S,18R)-18-(8-chloro-2-ethenoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973512
(1S,4R,6R,7Z,13S,18R)-18-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973417
(1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-methylsulfanylquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11433917
(1S,4R,6R,7Z,13S,18R)-18-(8-bromo-2-methoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973655
(1S,4R,6R,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2,7-dimethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973547
(1S,4R,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(7-methoxy-8-methyl-2-prop-2-enoxyquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11170002
(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(2-ethoxy-8-methylsulfanylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 59379063
(6S,7Z,14S,18R)-18-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70332280

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-13-(3-fluoropropoxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-13-(3-fluoropropoxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11388314) is (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-13-(3-fluoropropoxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-13-(3-fluoropropoxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-13-(3-fluoropropoxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@H]4/C=C\CCCC[C@H](NC(=O)OCCCF)CC(=O)N3C2)c2cccc(Cl)c2n1.
What is the InChIKey of (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-13-(3-fluoropropoxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is LVGDNGGNFZSVEY-IPSZBXDTSA-N. The full InChI is InChI=1S/C33H40ClFN4O8/c1-2-45-27-17-26(23-11-7-12-24(34)29(23)37-27)47-22-16-25-30(41)38-33(31(42)43)18-20(33)9-5-3-4-6-10-21(15-28(40)39(25)19-22)36-32(44)46-14-8-13-35/h5,7,9,11-12,17,20-22,25H,2-4,6,8,10,13-16,18-19H2,1H3,(H,36,44)(H,38,41)(H,42,43)/b9-5-/t20-,21+,22-,25+,33-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-13-(3-fluoropropoxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-13-(3-fluoropropoxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 675.15 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-13-(3-fluoropropoxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 11388314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).