18,19-difluoro-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

C32H26F2N4O5 — CID 58745094

IUPAC18,19-difluoro-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(F)c(F)cc(c2=O)c43)CC1
InChIInChI=1S/C32H26F2N4O5/c1-36-9-11-37(12-10-36)8-4-7-35-32(42)22-16-38-24-14-19-20(29(40)18-6-3-2-5-17(18)28(19)39)15-25(24)43-31-26(34)23(33)13-21(27(31)38)30(22)41/h2-3,5-6,13-16H,4,7-12H2,1H3,(H,35,42)
InChIKeyQHCYJTLOLSLSSD-UHFFFAOYSA-N
MW584.58 g/mol
LogP3.31
Rot. Bonds5

About 18,19-difluoro-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

18,19-difluoro-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 58745094) has the molecular formula C32H26F2N4O5 and a molecular weight of 584.58 g/mol. Its IUPAC name is 18,19-difluoro-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 Name18,19-difluoro-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 CID58745094
Molecular FormulaC32H26F2N4O5
Molecular Weight584.58 g/mol
Exact Mass584.19
IUPAC Name18,19-difluoro-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(F)c(F)cc(c2=O)c43)CC1
InChIInChI=1S/C32H26F2N4O5/c1-36-9-11-37(12-10-36)8-4-7-35-32(42)22-16-38-24-14-19-20(29(40)18-6-3-2-5-17(18)28(19)39)15-25(24)43-31-26(34)23(33)13-21(27(31)38)30(22)41/h2-3,5-6,13-16H,4,7-12H2,1H3,(H,35,42)
InChIKeyQHCYJTLOLSLSSD-UHFFFAOYSA-N
XLogP3.31
TPSA104.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.58
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 18,19-difluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18,19-difluoro-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 18,19-difluoro-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 58745094) is 18,19-difluoro-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 18,19-difluoro-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 18,19-difluoro-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(F)c(F)cc(c2=O)c43)CC1.
What is the InChIKey of 18,19-difluoro-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 QHCYJTLOLSLSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2N4O5/c1-36-9-11-37(12-10-36)8-4-7-35-32(42)22-16-38-24-14-19-20(29(40)18-6-3-2-5-17(18)28(19)39)15-25(24)43-31-26(34)23(33)13-21(27(31)38)30(22)41/h2-3,5-6,13-16H,4,7-12H2,1H3,(H,35,42).
What are the key properties of 18,19-difluoro-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?
18,19-difluoro-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 584.58 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18,19-difluoro-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 58745094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).