15-fluoro-14-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-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

C38H36FN5O4 — CID 58744681

IUPAC15-fluoro-14-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-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
SMILESCOc1ccc2c(CCNc3c(F)cc4c(=O)c(C(=O)NCCC5CCCN5C)cn5c4c3Oc3cc4ccccc4cc3-5)c[nH]c2c1
InChIInChI=1S/C38H36FN5O4/c1-43-15-5-8-25(43)12-14-41-38(46)29-21-44-32-16-22-6-3-4-7-23(22)17-33(32)48-37-34(30(39)19-28(35(37)44)36(29)45)40-13-11-24-20-42-31-18-26(47-2)9-10-27(24)31/h3-4,6-7,9-10,16-21,25,40,42H,5,8,11-15H2,1-2H3,(H,41,46)
InChIKeyHWCZSULWCRFZHL-UHFFFAOYSA-N
MW645.74 g/mol
LogP6.75
Rot. Bonds9

About 15-fluoro-14-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-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-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-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 58744681) has the molecular formula C38H36FN5O4 and a molecular weight of 645.74 g/mol. Its IUPAC name is 15-fluoro-14-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-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-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-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 CID58744681
Molecular FormulaC38H36FN5O4
Molecular Weight645.74 g/mol
Exact Mass645.28
IUPAC Name15-fluoro-14-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-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
SMILESCOc1ccc2c(CCNc3c(F)cc4c(=O)c(C(=O)NCCC5CCCN5C)cn5c4c3Oc3cc4ccccc4cc3-5)c[nH]c2c1
InChIInChI=1S/C38H36FN5O4/c1-43-15-5-8-25(43)12-14-41-38(46)29-21-44-32-16-22-6-3-4-7-23(22)17-33(32)48-37-34(30(39)19-28(35(37)44)36(29)45)40-13-11-24-20-42-31-18-26(47-2)9-10-27(24)31/h3-4,6-7,9-10,16-21,25,40,42H,5,8,11-15H2,1-2H3,(H,41,46)
InChIKeyHWCZSULWCRFZHL-UHFFFAOYSA-N
XLogP6.75
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.74
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 15-fluoro-14-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 15-fluoro-14-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-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-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-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 58744681) is 15-fluoro-14-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-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-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-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-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-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 COc1ccc2c(CCNc3c(F)cc4c(=O)c(C(=O)NCCC5CCCN5C)cn5c4c3Oc3cc4ccccc4cc3-5)c[nH]c2c1.
What is the InChIKey of 15-fluoro-14-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-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 HWCZSULWCRFZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36FN5O4/c1-43-15-5-8-25(43)12-14-41-38(46)29-21-44-32-16-22-6-3-4-7-23(22)17-33(32)48-37-34(30(39)19-28(35(37)44)36(29)45)40-13-11-24-20-42-31-18-26(47-2)9-10-27(24)31/h3-4,6-7,9-10,16-21,25,40,42H,5,8,11-15H2,1-2H3,(H,41,46).
What are the key properties of 15-fluoro-14-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-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-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-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 645.74 g/mol, XLogP of 6.75, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-14-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-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 58744681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).