10-[[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]methyl]-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane

C30H31FN6O4 — CID 172620143

IUPAC10-[[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]methyl]-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane
SMILESCC.Cc1cc2c(CN(N)/C=C(\N)c3cccc(N)c3)c3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COC(=O)C2O
InChIInChI=1S/C28H25FN6O4.C2H6/c1-13-5-16-18(9-34(32)11-22(31)14-3-2-4-15(30)6-14)19-10-35-24(25(19)33-23(16)8-21(13)29)7-17-20(27(35)37)12-39-28(38)26(17)36;1-2/h2-8,11,26,36H,9-10,12,30-32H2,1H3;1-2H3/b22-11-;
InChIKeyNKGJQGLLCSVPJK-RDNBWONGSA-N
MW558.61 g/mol
LogP3.20
Rot. Bonds4

About 10-[[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]methyl]-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane

10-[[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]methyl]-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane (PubChem CID 172620143) has the molecular formula C30H31FN6O4 and a molecular weight of 558.61 g/mol. Its IUPAC name is 10-[[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]methyl]-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane.

Molecular Properties

Compound Name10-[[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]methyl]-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane
PubChem CID172620143
Molecular FormulaC30H31FN6O4
Molecular Weight558.61 g/mol
Exact Mass558.24
IUPAC Name10-[[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]methyl]-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane
SMILESCC.Cc1cc2c(CN(N)/C=C(\N)c3cccc(N)c3)c3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COC(=O)C2O
InChIInChI=1S/C28H25FN6O4.C2H6/c1-13-5-16-18(9-34(32)11-22(31)14-3-2-4-15(30)6-14)19-10-35-24(25(19)33-23(16)8-21(13)29)7-17-20(27(35)37)12-39-28(38)26(17)36;1-2/h2-8,11,26,36H,9-10,12,30-32H2,1H3;1-2H3/b22-11-;
InChIKeyNKGJQGLLCSVPJK-RDNBWONGSA-N
XLogP3.20
TPSA162.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 10-[[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]methyl]-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane 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

10-[[amino-[(Z)-2-amino-3-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]prop-1-enyl]amino]methyl]-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane
CID 172619944
10-[[amino-[(Z)-2,5-diaminopent-1-enyl]amino]methyl]-19-hydroxy-6,7-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 172620083
(19S)-10-(4-aminobutyl)-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 170276776
6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 155715035
(19S)-10-[(3R)-3-aminobutyl]-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 170276785
(19S)-6-fluoro-19-hydroxy-7-methyl-10-[2-(propylamino)ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 170276838
6-fluoro-19-hydroxy-7-methyl-10-[2-(methylamino)ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 170276811
9H-fluoren-9-ylmethyl N-[2-[[(Z)-3-amino-4-[amino-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]amino]-2-methylbut-3-en-2-yl]amino]-2-oxoethyl]carbamate
CID 172620150
N-[[1-[(Z)-2-amino-3-[amino-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]amino]prop-2-enyl]piperidin-2-yl]methoxymethyl]-2-(methylamino)acetamide
CID 172620165
(19S)-7-amino-10-butyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 166138708
8-amino-10-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 156842079
10-(4-bromobutyl)-6-fluoro-7,19-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane
CID 170745529

Frequently Asked Questions

What is the IUPAC name of 10-[[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]methyl]-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane?
The IUPAC name of 10-[[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]methyl]-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane (CID 172620143) is 10-[[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]methyl]-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane.
What is the SMILES notation for 10-[[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]methyl]-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane?
The canonical SMILES for 10-[[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]methyl]-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane is CC.Cc1cc2c(CN(N)/C=C(\N)c3cccc(N)c3)c3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COC(=O)C2O.
What is the InChIKey of 10-[[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]methyl]-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane?
The InChIKey is NKGJQGLLCSVPJK-RDNBWONGSA-N. The full InChI is InChI=1S/C28H25FN6O4.C2H6/c1-13-5-16-18(9-34(32)11-22(31)14-3-2-4-15(30)6-14)19-10-35-24(25(19)33-23(16)8-21(13)29)7-17-20(27(35)37)12-39-28(38)26(17)36;1-2/h2-8,11,26,36H,9-10,12,30-32H2,1H3;1-2H3/b22-11-;.
What are the key properties of 10-[[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]methyl]-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane?
10-[[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]methyl]-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane has a molecular weight of 558.61 g/mol, XLogP of 3.20, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]methyl]-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane is sourced from PubChem (CID 172620143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).