19-fluoro-18-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylpropyl)-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

C36H34FN5O6 — CID 58744830

IUPAC19-fluoro-18-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylpropyl)-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(c2c(F)cc3c(=O)c(C(=O)NCCCN4CCOCC4)cn4c5cc6c(=O)c7ccccc7c(=O)c6cc5oc2c34)CC1
InChIInChI=1S/C36H34FN5O6/c1-39-9-11-41(12-10-39)31-27(37)17-25-30-35(31)48-29-19-24-23(32(43)21-5-2-3-6-22(21)33(24)44)18-28(29)42(30)20-26(34(25)45)36(46)38-7-4-8-40-13-15-47-16-14-40/h2-3,5-6,17-20H,4,7-16H2,1H3,(H,38,46)
InChIKeyMULAXGLNCMBNNY-UHFFFAOYSA-N
MW651.70 g/mol
LogP3.01
Rot. Bonds6

About 19-fluoro-18-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-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 58744830) has the molecular formula C36H34FN5O6 and a molecular weight of 651.70 g/mol. Its IUPAC name is 19-fluoro-18-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-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 CID58744830
Molecular FormulaC36H34FN5O6
Molecular Weight651.70 g/mol
Exact Mass651.25
IUPAC Name19-fluoro-18-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylpropyl)-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(c2c(F)cc3c(=O)c(C(=O)NCCCN4CCOCC4)cn4c5cc6c(=O)c7ccccc7c(=O)c6cc5oc2c34)CC1
InChIInChI=1S/C36H34FN5O6/c1-39-9-11-41(12-10-39)31-27(37)17-25-30-35(31)48-29-19-24-23(32(43)21-5-2-3-6-22(21)33(24)44)18-28(29)42(30)20-26(34(25)45)36(46)38-7-4-8-40-13-15-47-16-14-40/h2-3,5-6,17-20H,4,7-16H2,1H3,(H,38,46)
InChIKeyMULAXGLNCMBNNY-UHFFFAOYSA-N
XLogP3.01
TPSA116.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.70
LogP ≤ 53.01
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'}

Analyze 19-fluoro-18-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylpropyl)-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-18-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-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 58744830) is 19-fluoro-18-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-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(c2c(F)cc3c(=O)c(C(=O)NCCCN4CCOCC4)cn4c5cc6c(=O)c7ccccc7c(=O)c6cc5oc2c34)CC1.
What is the InChIKey of 19-fluoro-18-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylpropyl)-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 MULAXGLNCMBNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O6/c1-39-9-11-41(12-10-39)31-27(37)17-25-30-35(31)48-29-19-24-23(32(43)21-5-2-3-6-22(21)33(24)44)18-28(29)42(30)20-26(34(25)45)36(46)38-7-4-8-40-13-15-47-16-14-40/h2-3,5-6,17-20H,4,7-16H2,1H3,(H,38,46).
What are the key properties of 19-fluoro-18-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-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 651.70 g/mol, XLogP of 3.01, 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-morpholin-4-ylpropyl)-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 58744830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).