19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-[3-(4-methylpiperazin-1-yl)propylamino]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide

C40H44FN7O5 — CID 58745196

IUPAC19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-[3-(4-methylpiperazin-1-yl)propylamino]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cn3c4cc5c(=O)c6ccccc6c(=O)c5cc4oc4c(NCCCN5CCN(C)CC5)c(F)cc(c2=O)c43)CC1
InChIInChI=1S/C40H44FN7O5/c1-44-13-17-46(18-14-44)11-5-9-42-34-31(41)21-29-35-39(34)53-33-23-28-27(36(49)25-7-3-4-8-26(25)37(28)50)22-32(33)48(35)24-30(38(29)51)40(52)43-10-6-12-47-19-15-45(2)16-20-47/h3-4,7-8,21-24,42H,5-6,9-20H2,1-2H3,(H,43,52)
InChIKeySZCIGUGLDFWQDN-UHFFFAOYSA-N
MW721.83 g/mol
LogP3.22
Rot. Bonds10

About 19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-[3-(4-methylpiperazin-1-yl)propylamino]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide

19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-[3-(4-methylpiperazin-1-yl)propylamino]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide (PubChem CID 58745196) has the molecular formula C40H44FN7O5 and a molecular weight of 721.83 g/mol. Its IUPAC name is 19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-[3-(4-methylpiperazin-1-yl)propylamino]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide.

Molecular Properties

Compound Name19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-[3-(4-methylpiperazin-1-yl)propylamino]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide
PubChem CID58745196
Molecular FormulaC40H44FN7O5
Molecular Weight721.83 g/mol
Exact Mass721.34
IUPAC Name19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-[3-(4-methylpiperazin-1-yl)propylamino]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cn3c4cc5c(=O)c6ccccc6c(=O)c5cc4oc4c(NCCCN5CCN(C)CC5)c(F)cc(c2=O)c43)CC1
InChIInChI=1S/C40H44FN7O5/c1-44-13-17-46(18-14-44)11-5-9-42-34-31(41)21-29-35-39(34)53-33-23-28-27(36(49)25-7-3-4-8-26(25)37(28)50)22-32(33)48(35)24-30(38(29)51)40(52)43-10-6-12-47-19-15-45(2)16-20-47/h3-4,7-8,21-24,42H,5-6,9-20H2,1-2H3,(H,43,52)
InChIKeySZCIGUGLDFWQDN-UHFFFAOYSA-N
XLogP3.22
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.83
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-[3-(4-methylpiperazin-1-yl)propylamino]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-[3-(4-methylpiperazin-1-yl)propylamino]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide?
The IUPAC name of 19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-[3-(4-methylpiperazin-1-yl)propylamino]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide (CID 58745196) is 19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-[3-(4-methylpiperazin-1-yl)propylamino]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide.
What is the SMILES notation for 19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-[3-(4-methylpiperazin-1-yl)propylamino]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide?
The canonical SMILES for 19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-[3-(4-methylpiperazin-1-yl)propylamino]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide is CN1CCN(CCCNC(=O)c2cn3c4cc5c(=O)c6ccccc6c(=O)c5cc4oc4c(NCCCN5CCN(C)CC5)c(F)cc(c2=O)c43)CC1.
What is the InChIKey of 19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-[3-(4-methylpiperazin-1-yl)propylamino]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide?
The InChIKey is SZCIGUGLDFWQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44FN7O5/c1-44-13-17-46(18-14-44)11-5-9-42-34-31(41)21-29-35-39(34)53-33-23-28-27(36(49)25-7-3-4-8-26(25)37(28)50)22-32(33)48(35)24-30(38(29)51)40(52)43-10-6-12-47-19-15-45(2)16-20-47/h3-4,7-8,21-24,42H,5-6,9-20H2,1-2H3,(H,43,52).
What are the key properties of 19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-[3-(4-methylpiperazin-1-yl)propylamino]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide?
19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-[3-(4-methylpiperazin-1-yl)propylamino]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide has a molecular weight of 721.83 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-[3-(4-methylpiperazin-1-yl)propylamino]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide is sourced from PubChem (CID 58745196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).