8-amino-19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid

C30H29FN6O5 — CID 11444520

About 8-amino-19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid

8-amino-19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid (PubChem CID 11444520) has the molecular formula C30H29FN6O5 and a molecular weight of 572.60 g/mol. Its IUPAC name is 8-amino-19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid.

Molecular Properties

• Compound Name: 8-amino-19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid
• PubChem CID: 11444520
• Molecular Formula: C30H29FN6O5
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.22
• IUPAC Name: 8-amino-19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid
• SMILES: CN1CCN(CCCNc2c(F)cc3c(=O)c(C(=O)O)cn4c5cc6oc7cc(N)ccc7[nH]c6cc5oc2c34)CC1
• InChI: InChI=1S/C30H29FN6O5/c1-35-7-9-36(10-8-35)6-2-5-33-26-19(31)12-17-27-29(26)42-25-13-21-24(41-23-11-16(32)3-4-20(23)34-21)14-22(25)37(27)15-18(28(17)38)30(39)40/h3-4,11-15,33-34H,2,5-10,32H2,1H3,(H,39,40)
• InChIKey: XDXKZUNHLCVXHE-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 145.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-amino-19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid?

The IUPAC name of 8-amino-19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid (CID 11444520) is 8-amino-19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid.

What is the SMILES notation for 8-amino-19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid?

The canonical SMILES for 8-amino-19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid is CN1CCN(CCCNc2c(F)cc3c(=O)c(C(=O)O)cn4c5cc6oc7cc(N)ccc7[nH]c6cc5oc2c34)CC1.

What is the InChIKey of 8-amino-19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid?

The InChIKey is XDXKZUNHLCVXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O5/c1-35-7-9-36(10-8-35)6-2-5-33-26-19(31)12-17-27-29(26)42-25-13-21-24(41-23-11-16(32)3-4-20(23)34-21)14-22(25)37(27)15-18(28(17)38)30(39)40/h3-4,11-15,33-34H,2,5-10,32H2,1H3,(H,39,40).

What are the key properties of 8-amino-19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid?

8-amino-19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid has a molecular weight of 572.60 g/mol, XLogP of 4.46, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-amino-19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid is sourced from PubChem (CID 11444520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).