19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-(3-morpholin-4-ylpropylamino)-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-5,12,22-trione

C36H34FN5O6 — CID 58744623

IUPAC19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-(3-morpholin-4-ylpropylamino)-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-5,12,22-trione
SMILESCN1CCN(C(=O)c2cn3c4cc5c(=O)c6ccccc6c(=O)c5cc4oc4c(NCCCN5CCOCC5)c(F)cc(c2=O)c43)CC1
InChIInChI=1S/C36H34FN5O6/c1-39-9-11-41(12-10-39)36(46)26-20-42-28-18-23-24(33(44)22-6-3-2-5-21(22)32(23)43)19-29(28)48-35-30(27(37)17-25(31(35)42)34(26)45)38-7-4-8-40-13-15-47-16-14-40/h2-3,5-6,17-20,38H,4,7-16H2,1H3
InChIKeyXQCCOWHYQZBWRV-UHFFFAOYSA-N
MW651.70 g/mol
LogP3.32
Rot. Bonds6

About 19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-(3-morpholin-4-ylpropylamino)-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-5,12,22-trione

19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-(3-morpholin-4-ylpropylamino)-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-5,12,22-trione (PubChem CID 58744623) has the molecular formula C36H34FN5O6 and a molecular weight of 651.70 g/mol. Its IUPAC name is 19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-(3-morpholin-4-ylpropylamino)-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-5,12,22-trione.

Molecular Properties

Compound Name19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-(3-morpholin-4-ylpropylamino)-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-5,12,22-trione
PubChem CID58744623
Molecular FormulaC36H34FN5O6
Molecular Weight651.70 g/mol
Exact Mass651.25
IUPAC Name19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-(3-morpholin-4-ylpropylamino)-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-5,12,22-trione
SMILESCN1CCN(C(=O)c2cn3c4cc5c(=O)c6ccccc6c(=O)c5cc4oc4c(NCCCN5CCOCC5)c(F)cc(c2=O)c43)CC1
InChIInChI=1S/C36H34FN5O6/c1-39-9-11-41(12-10-39)36(46)26-20-42-28-18-23-24(33(44)22-6-3-2-5-21(22)32(23)43)19-29(28)48-35-30(27(37)17-25(31(35)42)34(26)45)38-7-4-8-40-13-15-47-16-14-40/h2-3,5-6,17-20,38H,4,7-16H2,1H3
InChIKeyXQCCOWHYQZBWRV-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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-23-(4-methylpiperazine-1-carbonyl)-18-(3-morpholin-4-ylpropylamino)-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-5,12,22-trione?
The IUPAC name of 19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-(3-morpholin-4-ylpropylamino)-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-5,12,22-trione (CID 58744623) is 19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-(3-morpholin-4-ylpropylamino)-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-5,12,22-trione.
What is the SMILES notation for 19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-(3-morpholin-4-ylpropylamino)-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-5,12,22-trione?
The canonical SMILES for 19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-(3-morpholin-4-ylpropylamino)-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-5,12,22-trione is CN1CCN(C(=O)c2cn3c4cc5c(=O)c6ccccc6c(=O)c5cc4oc4c(NCCCN5CCOCC5)c(F)cc(c2=O)c43)CC1.
What is the InChIKey of 19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-(3-morpholin-4-ylpropylamino)-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-5,12,22-trione?
The InChIKey is XQCCOWHYQZBWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O6/c1-39-9-11-41(12-10-39)36(46)26-20-42-28-18-23-24(33(44)22-6-3-2-5-21(22)32(23)43)19-29(28)48-35-30(27(37)17-25(31(35)42)34(26)45)38-7-4-8-40-13-15-47-16-14-40/h2-3,5-6,17-20,38H,4,7-16H2,1H3.
What are the key properties of 19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-(3-morpholin-4-ylpropylamino)-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-5,12,22-trione?
19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-(3-morpholin-4-ylpropylamino)-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-5,12,22-trione has a molecular weight of 651.70 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-(3-morpholin-4-ylpropylamino)-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-5,12,22-trione is sourced from PubChem (CID 58744623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).