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

C39H41FN6O6 — CID 58744834

IUPAC19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-(3-morpholin-4-ylpropylamino)-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(NCCCN5CCOCC5)c(F)cc(c2=O)c43)CC1
InChIInChI=1S/C39H41FN6O6/c1-43-12-14-44(15-13-43)10-5-9-42-39(50)29-23-46-31-21-26-27(36(48)25-7-3-2-6-24(25)35(26)47)22-32(31)52-38-33(30(40)20-28(34(38)46)37(29)49)41-8-4-11-45-16-18-51-19-17-45/h2-3,6-7,20-23,41H,4-5,8-19H2,1H3,(H,42,50)
InChIKeyBBLLPPSFEHVKNY-UHFFFAOYSA-N
MW708.79 g/mol
LogP3.30
Rot. Bonds10

About 19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-(3-morpholin-4-ylpropylamino)-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-morpholin-4-ylpropylamino)-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 58744834) has the molecular formula C39H41FN6O6 and a molecular weight of 708.79 g/mol. Its IUPAC name is 19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-(3-morpholin-4-ylpropylamino)-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-morpholin-4-ylpropylamino)-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 CID58744834
Molecular FormulaC39H41FN6O6
Molecular Weight708.79 g/mol
Exact Mass708.31
IUPAC Name19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-(3-morpholin-4-ylpropylamino)-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(NCCCN5CCOCC5)c(F)cc(c2=O)c43)CC1
InChIInChI=1S/C39H41FN6O6/c1-43-12-14-44(15-13-43)10-5-9-42-39(50)29-23-46-31-21-26-27(36(48)25-7-3-2-6-24(25)35(26)47)22-32(31)52-38-33(30(40)20-28(34(38)46)37(29)49)41-8-4-11-45-16-18-51-19-17-45/h2-3,6-7,20-23,41H,4-5,8-19H2,1H3,(H,42,50)
InChIKeyBBLLPPSFEHVKNY-UHFFFAOYSA-N
XLogP3.30
TPSA128.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.79
LogP ≤ 53.30
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-morpholin-4-ylpropylamino)-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-morpholin-4-ylpropylamino)-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-morpholin-4-ylpropylamino)-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 58744834) is 19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-(3-morpholin-4-ylpropylamino)-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-morpholin-4-ylpropylamino)-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-morpholin-4-ylpropylamino)-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(NCCCN5CCOCC5)c(F)cc(c2=O)c43)CC1.
What is the InChIKey of 19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-(3-morpholin-4-ylpropylamino)-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 BBLLPPSFEHVKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41FN6O6/c1-43-12-14-44(15-13-43)10-5-9-42-39(50)29-23-46-31-21-26-27(36(48)25-7-3-2-6-24(25)35(26)47)22-32(31)52-38-33(30(40)20-28(34(38)46)37(29)49)41-8-4-11-45-16-18-51-19-17-45/h2-3,6-7,20-23,41H,4-5,8-19H2,1H3,(H,42,50).
What are the key properties of 19-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-(3-morpholin-4-ylpropylamino)-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-morpholin-4-ylpropylamino)-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 708.79 g/mol, XLogP of 3.30, 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-morpholin-4-ylpropylamino)-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 58744834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).