15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-14-(3-pyrrolidin-1-ylpropanoylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide

C35H39FN6O4 — CID 11250613

IUPAC15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-14-(3-pyrrolidin-1-ylpropanoylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cn3c4c(c(NC(=O)CCN5CCCC5)c(F)cc4c2=O)Oc2cc4ccccc4cc2-3)CC1
InChIInChI=1S/C35H39FN6O4/c1-39-15-17-41(18-16-39)13-6-10-37-35(45)26-22-42-28-19-23-7-2-3-8-24(23)20-29(28)46-34-31(27(36)21-25(32(34)42)33(26)44)38-30(43)9-14-40-11-4-5-12-40/h2-3,7-8,19-22H,4-6,9-18H2,1H3,(H,37,45)(H,38,43)
InChIKeyQFTODSLITLKWHX-UHFFFAOYSA-N
MW626.73 g/mol
LogP4.18
Rot. Bonds9

About 15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-14-(3-pyrrolidin-1-ylpropanoylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide

15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-14-(3-pyrrolidin-1-ylpropanoylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide (PubChem CID 11250613) has the molecular formula C35H39FN6O4 and a molecular weight of 626.73 g/mol. Its IUPAC name is 15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-14-(3-pyrrolidin-1-ylpropanoylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide.

Molecular Properties

Compound Name15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-14-(3-pyrrolidin-1-ylpropanoylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
PubChem CID11250613
Molecular FormulaC35H39FN6O4
Molecular Weight626.73 g/mol
Exact Mass626.30
IUPAC Name15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-14-(3-pyrrolidin-1-ylpropanoylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cn3c4c(c(NC(=O)CCN5CCCC5)c(F)cc4c2=O)Oc2cc4ccccc4cc2-3)CC1
InChIInChI=1S/C35H39FN6O4/c1-39-15-17-41(18-16-39)13-6-10-37-35(45)26-22-42-28-19-23-7-2-3-8-24(23)20-29(28)46-34-31(27(36)21-25(32(34)42)33(26)44)38-30(43)9-14-40-11-4-5-12-40/h2-3,7-8,19-22H,4-6,9-18H2,1H3,(H,37,45)(H,38,43)
InChIKeyQFTODSLITLKWHX-UHFFFAOYSA-N
XLogP4.18
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.73
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-14-(3-pyrrolidin-1-ylpropanoylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-14-(3-pyrrolidin-1-ylpropanoylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?
The IUPAC name of 15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-14-(3-pyrrolidin-1-ylpropanoylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide (CID 11250613) is 15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-14-(3-pyrrolidin-1-ylpropanoylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide.
What is the SMILES notation for 15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-14-(3-pyrrolidin-1-ylpropanoylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?
The canonical SMILES for 15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-14-(3-pyrrolidin-1-ylpropanoylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide is CN1CCN(CCCNC(=O)c2cn3c4c(c(NC(=O)CCN5CCCC5)c(F)cc4c2=O)Oc2cc4ccccc4cc2-3)CC1.
What is the InChIKey of 15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-14-(3-pyrrolidin-1-ylpropanoylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?
The InChIKey is QFTODSLITLKWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O4/c1-39-15-17-41(18-16-39)13-6-10-37-35(45)26-22-42-28-19-23-7-2-3-8-24(23)20-29(28)46-34-31(27(36)21-25(32(34)42)33(26)44)38-30(43)9-14-40-11-4-5-12-40/h2-3,7-8,19-22H,4-6,9-18H2,1H3,(H,37,45)(H,38,43).
What are the key properties of 15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-14-(3-pyrrolidin-1-ylpropanoylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?
15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-14-(3-pyrrolidin-1-ylpropanoylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide has a molecular weight of 626.73 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-14-(3-pyrrolidin-1-ylpropanoylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide is sourced from PubChem (CID 11250613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).