[(3R)-1-[8-chloro-1-cyclopropyl-6-fluoro-4-oxo-3-(2-prop-2-ynylpent-4-ynoxycarbonyl)quinolin-7-yl]azepan-3-yl]azanium

C27H30ClFN3O3+ — CID 140930774

IUPAC[(3R)-1-[8-chloro-1-cyclopropyl-6-fluoro-4-oxo-3-(2-prop-2-ynylpent-4-ynoxycarbonyl)quinolin-7-yl]azepan-3-yl]azanium
SMILESC#CCC(CC#C)COC(=O)c1cn(C2CC2)c2c(Cl)c(N3CCCC[C@@H]([NH3+])C3)c(F)cc2c1=O
InChIInChI=1S/C27H29ClFN3O3/c1-3-7-17(8-4-2)16-35-27(34)21-15-32(19-10-11-19)24-20(26(21)33)13-22(29)25(23(24)28)31-12-6-5-9-18(30)14-31/h1-2,13,15,17-19H,5-12,14,16,30H2/p+1/t18-/m1/s1
InChIKeyVLOWNYMGIFQLHW-GOSISDBHSA-O
MW499.01 g/mol
LogP3.55
Rot. Bonds7

About [(3R)-1-[8-chloro-1-cyclopropyl-6-fluoro-4-oxo-3-(2-prop-2-ynylpent-4-ynoxycarbonyl)quinolin-7-yl]azepan-3-yl]azanium

[(3R)-1-[8-chloro-1-cyclopropyl-6-fluoro-4-oxo-3-(2-prop-2-ynylpent-4-ynoxycarbonyl)quinolin-7-yl]azepan-3-yl]azanium (PubChem CID 140930774) has the molecular formula C27H30ClFN3O3+ and a molecular weight of 499.01 g/mol. Its IUPAC name is [(3R)-1-[8-chloro-1-cyclopropyl-6-fluoro-4-oxo-3-(2-prop-2-ynylpent-4-ynoxycarbonyl)quinolin-7-yl]azepan-3-yl]azanium.

Molecular Properties

Compound Name[(3R)-1-[8-chloro-1-cyclopropyl-6-fluoro-4-oxo-3-(2-prop-2-ynylpent-4-ynoxycarbonyl)quinolin-7-yl]azepan-3-yl]azanium
PubChem CID140930774
Molecular FormulaC27H30ClFN3O3+
Molecular Weight499.01 g/mol
Exact Mass498.20
IUPAC Name[(3R)-1-[8-chloro-1-cyclopropyl-6-fluoro-4-oxo-3-(2-prop-2-ynylpent-4-ynoxycarbonyl)quinolin-7-yl]azepan-3-yl]azanium
SMILESC#CCC(CC#C)COC(=O)c1cn(C2CC2)c2c(Cl)c(N3CCCC[C@@H]([NH3+])C3)c(F)cc2c1=O
InChIInChI=1S/C27H29ClFN3O3/c1-3-7-17(8-4-2)16-35-27(34)21-15-32(19-10-11-19)24-20(26(21)33)13-22(29)25(23(24)28)31-12-6-5-9-18(30)14-31/h1-2,13,15,17-19H,5-12,14,16,30H2/p+1/t18-/m1/s1
InChIKeyVLOWNYMGIFQLHW-GOSISDBHSA-O
XLogP3.55
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R)-1-[8-chloro-1-cyclopropyl-6-fluoro-4-oxo-3-(2-prop-2-ynylpent-4-ynoxycarbonyl)quinolin-7-yl]azepan-3-yl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
CID 18631767
propyl 8-chloro-1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylate
CID 19874222
7-[[(3S)-1-(3-carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)azepan-3-yl]amino]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 169435642
8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 169094323
8-chloro-1-cyclopropyl-6-fluoro-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 163674682
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 175059945
diethyl 2-[7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride
CID 22853193
diethyl 2-[7-[(3R)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride
CID 22853184
2-prop-2-ynylpent-4-ynyl (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 126673263
CID 87873503
CID 87873503
8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 11316839
[4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetate
CID 162166631

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[8-chloro-1-cyclopropyl-6-fluoro-4-oxo-3-(2-prop-2-ynylpent-4-ynoxycarbonyl)quinolin-7-yl]azepan-3-yl]azanium?
The IUPAC name of [(3R)-1-[8-chloro-1-cyclopropyl-6-fluoro-4-oxo-3-(2-prop-2-ynylpent-4-ynoxycarbonyl)quinolin-7-yl]azepan-3-yl]azanium (CID 140930774) is [(3R)-1-[8-chloro-1-cyclopropyl-6-fluoro-4-oxo-3-(2-prop-2-ynylpent-4-ynoxycarbonyl)quinolin-7-yl]azepan-3-yl]azanium.
What is the SMILES notation for [(3R)-1-[8-chloro-1-cyclopropyl-6-fluoro-4-oxo-3-(2-prop-2-ynylpent-4-ynoxycarbonyl)quinolin-7-yl]azepan-3-yl]azanium?
The canonical SMILES for [(3R)-1-[8-chloro-1-cyclopropyl-6-fluoro-4-oxo-3-(2-prop-2-ynylpent-4-ynoxycarbonyl)quinolin-7-yl]azepan-3-yl]azanium is C#CCC(CC#C)COC(=O)c1cn(C2CC2)c2c(Cl)c(N3CCCC[C@@H]([NH3+])C3)c(F)cc2c1=O.
What is the InChIKey of [(3R)-1-[8-chloro-1-cyclopropyl-6-fluoro-4-oxo-3-(2-prop-2-ynylpent-4-ynoxycarbonyl)quinolin-7-yl]azepan-3-yl]azanium?
The InChIKey is VLOWNYMGIFQLHW-GOSISDBHSA-O. The full InChI is InChI=1S/C27H29ClFN3O3/c1-3-7-17(8-4-2)16-35-27(34)21-15-32(19-10-11-19)24-20(26(21)33)13-22(29)25(23(24)28)31-12-6-5-9-18(30)14-31/h1-2,13,15,17-19H,5-12,14,16,30H2/p+1/t18-/m1/s1.
What are the key properties of [(3R)-1-[8-chloro-1-cyclopropyl-6-fluoro-4-oxo-3-(2-prop-2-ynylpent-4-ynoxycarbonyl)quinolin-7-yl]azepan-3-yl]azanium?
[(3R)-1-[8-chloro-1-cyclopropyl-6-fluoro-4-oxo-3-(2-prop-2-ynylpent-4-ynoxycarbonyl)quinolin-7-yl]azepan-3-yl]azanium has a molecular weight of 499.01 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[8-chloro-1-cyclopropyl-6-fluoro-4-oxo-3-(2-prop-2-ynylpent-4-ynoxycarbonyl)quinolin-7-yl]azepan-3-yl]azanium is sourced from PubChem (CID 140930774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).