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

C31H40FN7O5 — CID 172619944

About 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

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 (PubChem CID 172619944) has the molecular formula C31H40FN7O5 and a molecular weight of 609.70 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 172619944
• Molecular Formula: C31H40FN7O5
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.31
• IUPAC Name: 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
• SMILES: CC.Cc1cc2c(CN(N)/C=C(\N)CN3CCN(C)C(CO)C3)c3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COC(=O)C2O
• InChI: InChI=1S/C29H34FN7O5.C2H6/c1-15-5-18-20(11-36(32)9-16(31)8-35-4-3-34(2)17(10-35)13-38)21-12-37-25(26(21)33-24(18)7-23(15)30)6-19-22(28(37)40)14-42-29(41)27(19)39;1-2/h5-7,9,17,27,38-39H,3-4,8,10-14,31-32H2,1-2H3;1-2H3/b16-9-
• InChIKey: GHCKGERNZDIISQ-LFMIJCLESA-N
• XLogP: 1.07
• TPSA: 163.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC.Cc1cc2c(CN(N)/C=C(\N)CN3CCN(C)C(CO)C3)c3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COC(=O)C2O.

What is the InChIKey of 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?

The InChIKey is GHCKGERNZDIISQ-LFMIJCLESA-N. The full InChI is InChI=1S/C29H34FN7O5.C2H6/c1-15-5-18-20(11-36(32)9-16(31)8-35-4-3-34(2)17(10-35)13-38)21-12-37-25(26(21)33-24(18)7-23(15)30)6-19-22(28(37)40)14-42-29(41)27(19)39;1-2/h5-7,9,17,27,38-39H,3-4,8,10-14,31-32H2,1-2H3;1-2H3/b16-9-;.

What are the key properties of 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?

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 has a molecular weight of 609.70 g/mol, XLogP of 1.07, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 172619944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).