N-[2-(2,5-dihydropyrrol-1-yl)ethyl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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

C34H29FN6O3 — CID 53377709

IUPACN-[2-(2,5-dihydropyrrol-1-yl)ethyl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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
SMILESO=C(NCCN1CC=CC1)c1cn2c3c(c(N4CCC(c5cnccn5)C4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C34H29FN6O3/c35-26-17-24-30-33(31(26)40-13-7-23(19-40)27-18-36-8-9-37-27)44-29-16-22-6-2-1-5-21(22)15-28(29)41(30)20-25(32(24)42)34(43)38-10-14-39-11-3-4-12-39/h1-6,8-9,15-18,20,23H,7,10-14,19H2,(H,38,43)
InChIKeyNHOIJLSKMBUAKZ-UHFFFAOYSA-N
MW588.64 g/mol
LogP4.77
Rot. Bonds6

About N-[2-(2,5-dihydropyrrol-1-yl)ethyl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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

N-[2-(2,5-dihydropyrrol-1-yl)ethyl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 53377709) has the molecular formula C34H29FN6O3 and a molecular weight of 588.64 g/mol. Its IUPAC name is N-[2-(2,5-dihydropyrrol-1-yl)ethyl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 NameN-[2-(2,5-dihydropyrrol-1-yl)ethyl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 CID53377709
Molecular FormulaC34H29FN6O3
Molecular Weight588.64 g/mol
Exact Mass588.23
IUPAC NameN-[2-(2,5-dihydropyrrol-1-yl)ethyl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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
SMILESO=C(NCCN1CC=CC1)c1cn2c3c(c(N4CCC(c5cnccn5)C4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C34H29FN6O3/c35-26-17-24-30-33(31(26)40-13-7-23(19-40)27-18-36-8-9-37-27)44-29-16-22-6-2-1-5-21(22)15-28(29)41(30)20-25(32(24)42)34(43)38-10-14-39-11-3-4-12-39/h1-6,8-9,15-18,20,23H,7,10-14,19H2,(H,38,43)
InChIKeyNHOIJLSKMBUAKZ-UHFFFAOYSA-N
XLogP4.77
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.64
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-(2,5-dihydropyrrol-1-yl)ethyl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 N-[2-(2,5-dihydropyrrol-1-yl)ethyl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 N-[2-(2,5-dihydropyrrol-1-yl)ethyl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 53377709) is N-[2-(2,5-dihydropyrrol-1-yl)ethyl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 N-[2-(2,5-dihydropyrrol-1-yl)ethyl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 N-[2-(2,5-dihydropyrrol-1-yl)ethyl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 O=C(NCCN1CC=CC1)c1cn2c3c(c(N4CCC(c5cnccn5)C4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.
What is the InChIKey of N-[2-(2,5-dihydropyrrol-1-yl)ethyl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 NHOIJLSKMBUAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN6O3/c35-26-17-24-30-33(31(26)40-13-7-23(19-40)27-18-36-8-9-37-27)44-29-16-22-6-2-1-5-21(22)15-28(29)41(30)20-25(32(24)42)34(43)38-10-14-39-11-3-4-12-39/h1-6,8-9,15-18,20,23H,7,10-14,19H2,(H,38,43).
What are the key properties of N-[2-(2,5-dihydropyrrol-1-yl)ethyl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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?
N-[2-(2,5-dihydropyrrol-1-yl)ethyl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 588.64 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dihydropyrrol-1-yl)ethyl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 53377709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).