15-fluoro-14-[3-(N-methylanilino)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-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

C37H38FN5O3 — CID 58744586

IUPAC15-fluoro-14-[3-(N-methylanilino)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-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
SMILESCN(CCCNc1c(F)cc2c(=O)c(C(=O)NCCC3CCCN3C)cn3c2c1Oc1cc2ccccc2cc1-3)c1ccccc1
InChIInChI=1S/C37H38FN5O3/c1-41-18-8-14-27(41)15-17-40-37(45)29-23-43-31-20-24-10-6-7-11-25(24)21-32(31)46-36-33(30(38)22-28(34(36)43)35(29)44)39-16-9-19-42(2)26-12-4-3-5-13-26/h3-7,10-13,20-23,27,39H,8-9,14-19H2,1-2H3,(H,40,45)
InChIKeyGDZNMHVBEBTENL-UHFFFAOYSA-N
MW619.74 g/mol
LogP6.54
Rot. Bonds10

About 15-fluoro-14-[3-(N-methylanilino)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-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-14-[3-(N-methylanilino)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-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 58744586) has the molecular formula C37H38FN5O3 and a molecular weight of 619.74 g/mol. Its IUPAC name is 15-fluoro-14-[3-(N-methylanilino)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-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-14-[3-(N-methylanilino)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-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 CID58744586
Molecular FormulaC37H38FN5O3
Molecular Weight619.74 g/mol
Exact Mass619.30
IUPAC Name15-fluoro-14-[3-(N-methylanilino)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-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
SMILESCN(CCCNc1c(F)cc2c(=O)c(C(=O)NCCC3CCCN3C)cn3c2c1Oc1cc2ccccc2cc1-3)c1ccccc1
InChIInChI=1S/C37H38FN5O3/c1-41-18-8-14-27(41)15-17-40-37(45)29-23-43-31-20-24-10-6-7-11-25(24)21-32(31)46-36-33(30(38)22-28(34(36)43)35(29)44)39-16-9-19-42(2)26-12-4-3-5-13-26/h3-7,10-13,20-23,27,39H,8-9,14-19H2,1-2H3,(H,40,45)
InChIKeyGDZNMHVBEBTENL-UHFFFAOYSA-N
XLogP6.54
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.74
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 15-fluoro-14-[3-(N-methylanilino)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-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-14-[3-(N-methylanilino)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-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-14-[3-(N-methylanilino)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-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 58744586) is 15-fluoro-14-[3-(N-methylanilino)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-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-14-[3-(N-methylanilino)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-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-14-[3-(N-methylanilino)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-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 CN(CCCNc1c(F)cc2c(=O)c(C(=O)NCCC3CCCN3C)cn3c2c1Oc1cc2ccccc2cc1-3)c1ccccc1.
What is the InChIKey of 15-fluoro-14-[3-(N-methylanilino)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-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 GDZNMHVBEBTENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN5O3/c1-41-18-8-14-27(41)15-17-40-37(45)29-23-43-31-20-24-10-6-7-11-25(24)21-32(31)46-36-33(30(38)22-28(34(36)43)35(29)44)39-16-9-19-42(2)26-12-4-3-5-13-26/h3-7,10-13,20-23,27,39H,8-9,14-19H2,1-2H3,(H,40,45).
What are the key properties of 15-fluoro-14-[3-(N-methylanilino)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-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-14-[3-(N-methylanilino)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-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 619.74 g/mol, XLogP of 6.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-14-[3-(N-methylanilino)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-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 58744586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).