15-fluoro-14-[2-(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

C37H34FN5O3 — CID 58745099

IUPAC15-fluoro-14-[2-(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
SMILESCN1CCCC1CCNC(=O)c1cn2c3c(c(NCCc4c[nH]c5ccccc45)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C37H34FN5O3/c1-42-16-6-9-25(42)13-15-40-37(45)28-21-43-31-17-22-7-2-3-8-23(22)18-32(31)46-36-33(29(38)19-27(34(36)43)35(28)44)39-14-12-24-20-41-30-11-5-4-10-26(24)30/h2-5,7-8,10-11,17-21,25,39,41H,6,9,12-16H2,1H3,(H,40,45)
InChIKeyJBRRHVUAGOVUDB-UHFFFAOYSA-N
MW615.71 g/mol
LogP6.74
Rot. Bonds8

About 15-fluoro-14-[2-(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-(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 58745099) has the molecular formula C37H34FN5O3 and a molecular weight of 615.71 g/mol. Its IUPAC name is 15-fluoro-14-[2-(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-(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 CID58745099
Molecular FormulaC37H34FN5O3
Molecular Weight615.71 g/mol
Exact Mass615.26
IUPAC Name15-fluoro-14-[2-(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
SMILESCN1CCCC1CCNC(=O)c1cn2c3c(c(NCCc4c[nH]c5ccccc45)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C37H34FN5O3/c1-42-16-6-9-25(42)13-15-40-37(45)28-21-43-31-17-22-7-2-3-8-23(22)18-32(31)46-36-33(29(38)19-27(34(36)43)35(28)44)39-14-12-24-20-41-30-11-5-4-10-26(24)30/h2-5,7-8,10-11,17-21,25,39,41H,6,9,12-16H2,1H3,(H,40,45)
InChIKeyJBRRHVUAGOVUDB-UHFFFAOYSA-N
XLogP6.74
TPSA91.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.71
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 15-fluoro-14-[2-(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

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-14-[2-(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-(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 58745099) is 15-fluoro-14-[2-(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-(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-(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 CN1CCCC1CCNC(=O)c1cn2c3c(c(NCCc4c[nH]c5ccccc45)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.
What is the InChIKey of 15-fluoro-14-[2-(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 JBRRHVUAGOVUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN5O3/c1-42-16-6-9-25(42)13-15-40-37(45)28-21-43-31-17-22-7-2-3-8-23(22)18-32(31)46-36-33(29(38)19-27(34(36)43)35(28)44)39-14-12-24-20-41-30-11-5-4-10-26(24)30/h2-5,7-8,10-11,17-21,25,39,41H,6,9,12-16H2,1H3,(H,40,45).
What are the key properties of 15-fluoro-14-[2-(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-(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 615.71 g/mol, XLogP of 6.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-14-[2-(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 58745099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).