19-fluoro-18-(4-methylpiperazin-1-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-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

C37H37FN6O5 — CID 58745007

IUPAC19-fluoro-18-(4-methylpiperazin-1-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-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(N5CCN(C)CC5)c(F)cc(c2=O)c43)CC1
InChIInChI=1S/C37H37FN6O5/c1-40-10-14-42(15-11-40)9-5-8-39-37(48)27-21-44-29-19-24-25(34(46)23-7-4-3-6-22(23)33(24)45)20-30(29)49-36-31(44)26(35(27)47)18-28(38)32(36)43-16-12-41(2)13-17-43/h3-4,6-7,18-21H,5,8-17H2,1-2H3,(H,39,48)
InChIKeyCJEOBXCVPHNTCS-UHFFFAOYSA-N
MW664.74 g/mol
LogP2.92
Rot. Bonds6

About 19-fluoro-18-(4-methylpiperazin-1-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-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-18-(4-methylpiperazin-1-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-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 58745007) has the molecular formula C37H37FN6O5 and a molecular weight of 664.74 g/mol. Its IUPAC name is 19-fluoro-18-(4-methylpiperazin-1-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-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-18-(4-methylpiperazin-1-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-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 CID58745007
Molecular FormulaC37H37FN6O5
Molecular Weight664.74 g/mol
Exact Mass664.28
IUPAC Name19-fluoro-18-(4-methylpiperazin-1-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-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(N5CCN(C)CC5)c(F)cc(c2=O)c43)CC1
InChIInChI=1S/C37H37FN6O5/c1-40-10-14-42(15-11-40)9-5-8-39-37(48)27-21-44-29-19-24-25(34(46)23-7-4-3-6-22(23)33(24)45)20-30(29)49-36-31(44)26(35(27)47)18-28(38)32(36)43-16-12-41(2)13-17-43/h3-4,6-7,18-21H,5,8-17H2,1-2H3,(H,39,48)
InChIKeyCJEOBXCVPHNTCS-UHFFFAOYSA-N
XLogP2.92
TPSA110.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.74
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 19-fluoro-18-(4-methylpiperazin-1-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-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-18-(4-methylpiperazin-1-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-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 58745007) is 19-fluoro-18-(4-methylpiperazin-1-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-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-18-(4-methylpiperazin-1-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-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-18-(4-methylpiperazin-1-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-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(N5CCN(C)CC5)c(F)cc(c2=O)c43)CC1.
What is the InChIKey of 19-fluoro-18-(4-methylpiperazin-1-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-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 CJEOBXCVPHNTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN6O5/c1-40-10-14-42(15-11-40)9-5-8-39-37(48)27-21-44-29-19-24-25(34(46)23-7-4-3-6-22(23)33(24)45)20-30(29)49-36-31(44)26(35(27)47)18-28(38)32(36)43-16-12-41(2)13-17-43/h3-4,6-7,18-21H,5,8-17H2,1-2H3,(H,39,48).
What are the key properties of 19-fluoro-18-(4-methylpiperazin-1-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-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-18-(4-methylpiperazin-1-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-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 664.74 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 19-fluoro-18-(4-methylpiperazin-1-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-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 58745007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).