(2R)-N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-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-carboxamide

C33H34FN5O5 — CID 2440389

IUPAC(2R)-N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-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-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=O)c3cn4c5c(c(N6CCN(C)CC6)c(F)cc5c3=O)OC[C@H]4C)cc2)cc1
InChIInChI=1S/C33H34FN5O5/c1-4-43-24-11-9-23(10-12-24)35-32(41)21-5-7-22(8-6-21)36-33(42)26-18-39-20(2)19-44-31-28(39)25(30(26)40)17-27(34)29(31)38-15-13-37(3)14-16-38/h5-12,17-18,20H,4,13-16,19H2,1-3H3,(H,35,41)(H,36,42)/t20-/m1/s1
InChIKeyABHZIIYNYAVFSO-HXUWFJFHSA-N
MW599.66 g/mol
LogP4.75
Rot. Bonds7

About (2R)-N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-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-carboxamide

(2R)-N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-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-carboxamide (PubChem CID 2440389) has the molecular formula C33H34FN5O5 and a molecular weight of 599.66 g/mol. Its IUPAC name is (2R)-N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-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-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-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-carboxamide
PubChem CID2440389
Molecular FormulaC33H34FN5O5
Molecular Weight599.66 g/mol
Exact Mass599.25
IUPAC Name(2R)-N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-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-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=O)c3cn4c5c(c(N6CCN(C)CC6)c(F)cc5c3=O)OC[C@H]4C)cc2)cc1
InChIInChI=1S/C33H34FN5O5/c1-4-43-24-11-9-23(10-12-24)35-32(41)21-5-7-22(8-6-21)36-33(42)26-18-39-20(2)19-44-31-28(39)25(30(26)40)17-27(34)29(31)38-15-13-37(3)14-16-38/h5-12,17-18,20H,4,13-16,19H2,1-3H3,(H,35,41)(H,36,42)/t20-/m1/s1
InChIKeyABHZIIYNYAVFSO-HXUWFJFHSA-N
XLogP4.75
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.66
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-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-carboxamide 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

CID 6956357
CID 6956357
9-fluoro-3-methyl-10-(4-methylpiperazin-4-ium-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylate
CID 3288597
N-cycloheptyl-10-oxo-2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 60195573
N-cyclohexyl-10-oxo-2-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 60195836
1-[2-(dimethylamino)ethylamino]-N-[3-[3-[[1-[2-(dimethylamino)ethylamino]-7-methoxy-9-oxo-10H-acridine-4-carbonyl]amino]propyl-methylamino]propyl]-7-methoxy-9-oxo-10H-acridine-4-carboxamide
CID 10876566
(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile
CID 57391251
(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 57401736
(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
CID 57401737
5-Amino-11-fluoro-10-(2-morpholin-4-ylethylamino)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid
CID 134346942
methyl 6-methoxy-4-oxo-7-(4-phenylpiperazin-1-yl)-1H-quinoline-3-carboxylate
CID 135126770
methyl 7-(4-benzylpiperazin-1-yl)-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 135126773
methyl 6-methoxy-7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate
CID 135127188

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-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-carboxamide?
The IUPAC name of (2R)-N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-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-carboxamide (CID 2440389) is (2R)-N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-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-carboxamide.
What is the SMILES notation for (2R)-N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-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-carboxamide?
The canonical SMILES for (2R)-N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-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-carboxamide is CCOc1ccc(NC(=O)c2ccc(NC(=O)c3cn4c5c(c(N6CCN(C)CC6)c(F)cc5c3=O)OC[C@H]4C)cc2)cc1.
What is the InChIKey of (2R)-N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-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-carboxamide?
The InChIKey is ABHZIIYNYAVFSO-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H34FN5O5/c1-4-43-24-11-9-23(10-12-24)35-32(41)21-5-7-22(8-6-21)36-33(42)26-18-39-20(2)19-44-31-28(39)25(30(26)40)17-27(34)29(31)38-15-13-37(3)14-16-38/h5-12,17-18,20H,4,13-16,19H2,1-3H3,(H,35,41)(H,36,42)/t20-/m1/s1.
What are the key properties of (2R)-N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-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-carboxamide?
(2R)-N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-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-carboxamide has a molecular weight of 599.66 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-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-carboxamide is sourced from PubChem (CID 2440389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).