1-cyclopropyl-6-fluoro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide

C33H32FN7O5 — CID 165368213

IUPAC1-cyclopropyl-6-fluoro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide
SMILESO=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N/N=C/c2ccccc2O)cn3C2CC2)CC1)N/N=C\c1ccccc1O
InChIInChI=1S/C33H32FN7O5/c34-26-15-24-27(41(23-9-10-23)19-25(32(24)45)33(46)38-36-18-22-6-2-4-8-30(22)43)16-28(26)40-13-11-39(12-14-40)20-31(44)37-35-17-21-5-1-3-7-29(21)42/h1-8,15-19,23,42-43H,9-14,20H2,(H,37,44)(H,38,46)/b35-17-,36-18+
InChIKeyGEFQRKBXZYTAJU-YNXSKVROSA-N
MW625.66 g/mol
LogP2.92
Rot. Bonds9

About 1-cyclopropyl-6-fluoro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide

1-cyclopropyl-6-fluoro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide (PubChem CID 165368213) has the molecular formula C33H32FN7O5 and a molecular weight of 625.66 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide
PubChem CID165368213
Molecular FormulaC33H32FN7O5
Molecular Weight625.66 g/mol
Exact Mass625.24
IUPAC Name1-cyclopropyl-6-fluoro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide
SMILESO=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N/N=C/c2ccccc2O)cn3C2CC2)CC1)N/N=C\c1ccccc1O
InChIInChI=1S/C33H32FN7O5/c34-26-15-24-27(41(23-9-10-23)19-25(32(24)45)33(46)38-36-18-22-6-2-4-8-30(22)43)16-28(26)40-13-11-39(12-14-40)20-31(44)37-35-17-21-5-1-3-7-29(21)42/h1-8,15-19,23,42-43H,9-14,20H2,(H,37,44)(H,38,46)/b35-17-,36-18+
InChIKeyGEFQRKBXZYTAJU-YNXSKVROSA-N
XLogP2.92
TPSA151.86 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.66
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-6-fluoro-7-[4-[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 145966514
6-fluoro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-oxo-1H-quinoline-3-carboxamide
CID 156016975
N'-{(E)-[4-(diethylamino)-2-hydroxyphenyl]methylidene}-2-(9-oxoacridin-10(9H)-yl)acetohydrazide
CID 135489942
1-ethyl-6-fluoro-N-[(E)-(2-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 56601263
1-cyclopropyl-7-[4-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 145973111
1-cyclopropyl-6-fluoro-N-[(E)-(4-methoxyphenyl)methylideneamino]-7-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide
CID 155542962
1-ethyl-6-fluoro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 156015561
1-cyclopropyl-6-fluoro-N-[(E)-(2-methoxyphenyl)methylideneamino]-7-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide
CID 156015986
1-cyclopropyl-6-fluoro-7-[4-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 145967198
1-cyclopropyl-6-fluoro-7-[4-[2-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 145975219
1-cyclopropyl-6-fluoro-7-[4-[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 145976882
1-ethyl-6-fluoro-N-[(E)-(3-hydroxyphenyl)methylideneamino]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide
CID 145983401

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-cyclopropyl-6-fluoro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide (CID 165368213) is 1-cyclopropyl-6-fluoro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-cyclopropyl-6-fluoro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide is O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N/N=C/c2ccccc2O)cn3C2CC2)CC1)N/N=C\c1ccccc1O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide?
The InChIKey is GEFQRKBXZYTAJU-YNXSKVROSA-N. The full InChI is InChI=1S/C33H32FN7O5/c34-26-15-24-27(41(23-9-10-23)19-25(32(24)45)33(46)38-36-18-22-6-2-4-8-30(22)43)16-28(26)40-13-11-39(12-14-40)20-31(44)37-35-17-21-5-1-3-7-29(21)42/h1-8,15-19,23,42-43H,9-14,20H2,(H,37,44)(H,38,46)/b35-17-,36-18+.
What are the key properties of 1-cyclopropyl-6-fluoro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide?
1-cyclopropyl-6-fluoro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide has a molecular weight of 625.66 g/mol, XLogP of 2.92, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 165368213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).