[(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium

C37H43BrClN4O9+ — CID 59126968

About [(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium

[(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium (PubChem CID 59126968) has the molecular formula C37H43BrClN4O9+ and a molecular weight of 803.13 g/mol. Its IUPAC name is [(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium.

Molecular Properties

• Compound Name: [(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium
• PubChem CID: 59126968
• Molecular Formula: C37H43BrClN4O9+
• Molecular Weight: 803.13 g/mol
• Exact Mass: 801.19
• IUPAC Name: [(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium
• SMILES: C=[O+]C(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(C(=O)CBr)nc4c(Cl)c(OC)ccc34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C37H42BrClN4O9/c1-49-29-15-14-24-30(17-26(28(44)19-38)40-32(24)31(29)39)51-23-16-27-33(45)42-37(35(47)50-2)18-21(37)10-6-4-3-5-7-13-25(34(46)43(27)20-23)41-36(48)52-22-11-8-9-12-22/h6,10,14-15,17,21-23,25,27H,2-5,7-9,11-13,16,18-20H2,1H3,(H-,41,42,45,48)/p+1/b10-6-/t21?,23-,25+,27+,37-/m1/s1
• InChIKey: LFEBMZDLBIIFPL-HDGNLHAGSA-O
• XLogP: 5.15
• TPSA: 164.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.13
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium?

The IUPAC name of [(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium (CID 59126968) is [(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium.

What is the SMILES notation for [(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium?

The canonical SMILES for [(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium is C=[O+]C(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(C(=O)CBr)nc4c(Cl)c(OC)ccc34)C[C@H]1C(=O)N2.

What is the InChIKey of [(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium?

The InChIKey is LFEBMZDLBIIFPL-HDGNLHAGSA-O. The full InChI is InChI=1S/C37H42BrClN4O9/c1-49-29-15-14-24-30(17-26(28(44)19-38)40-32(24)31(29)39)51-23-16-27-33(45)42-37(35(47)50-2)18-21(37)10-6-4-3-5-7-13-25(34(46)43(27)20-23)41-36(48)52-22-11-8-9-12-22/h6,10,14-15,17,21-23,25,27H,2-5,7-9,11-13,16,18-20H2,1H3,(H-,41,42,45,48)/p+1/b10-6-/t21?,23-,25+,27+,37-/m1/s1.

What are the key properties of [(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium?

[(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium has a molecular weight of 803.13 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium is sourced from PubChem (CID 59126968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).