16-amino-14-[2-(3,4-dihydroxyphenyl)ethylamino]-15-fluoro-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

C35H34FN5O5 — CID 58816078

IUPAC16-amino-14-[2-(3,4-dihydroxyphenyl)ethylamino]-15-fluoro-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(NCCc4ccc(O)c(O)c4)c(F)c(N)c3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C35H34FN5O5/c1-40-14-4-7-22(40)11-13-39-35(45)23-18-41-24-16-20-5-2-3-6-21(20)17-27(24)46-34-31(29(36)30(37)28(32(34)41)33(23)44)38-12-10-19-8-9-25(42)26(43)15-19/h2-3,5-6,8-9,15-18,22,38,42-43H,4,7,10-14,37H2,1H3,(H,39,45)
InChIKeyHWQOTSZYIXZRNN-UHFFFAOYSA-N
MW623.69 g/mol
LogP5.25
Rot. Bonds8

About 16-amino-14-[2-(3,4-dihydroxyphenyl)ethylamino]-15-fluoro-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

16-amino-14-[2-(3,4-dihydroxyphenyl)ethylamino]-15-fluoro-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 58816078) has the molecular formula C35H34FN5O5 and a molecular weight of 623.69 g/mol. Its IUPAC name is 16-amino-14-[2-(3,4-dihydroxyphenyl)ethylamino]-15-fluoro-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 Name16-amino-14-[2-(3,4-dihydroxyphenyl)ethylamino]-15-fluoro-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 CID58816078
Molecular FormulaC35H34FN5O5
Molecular Weight623.69 g/mol
Exact Mass623.25
IUPAC Name16-amino-14-[2-(3,4-dihydroxyphenyl)ethylamino]-15-fluoro-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(NCCc4ccc(O)c(O)c4)c(F)c(N)c3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C35H34FN5O5/c1-40-14-4-7-22(40)11-13-39-35(45)23-18-41-24-16-20-5-2-3-6-21(20)17-27(24)46-34-31(29(36)30(37)28(32(34)41)33(23)44)38-12-10-19-8-9-25(42)26(43)15-19/h2-3,5-6,8-9,15-18,22,38,42-43H,4,7,10-14,37H2,1H3,(H,39,45)
InChIKeyHWQOTSZYIXZRNN-UHFFFAOYSA-N
XLogP5.25
TPSA142.08 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.69
LogP ≤ 55.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 16-amino-14-[2-(3,4-dihydroxyphenyl)ethylamino]-15-fluoro-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 16-amino-14-[2-(3,4-dihydroxyphenyl)ethylamino]-15-fluoro-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 16-amino-14-[2-(3,4-dihydroxyphenyl)ethylamino]-15-fluoro-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 58816078) is 16-amino-14-[2-(3,4-dihydroxyphenyl)ethylamino]-15-fluoro-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 16-amino-14-[2-(3,4-dihydroxyphenyl)ethylamino]-15-fluoro-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 16-amino-14-[2-(3,4-dihydroxyphenyl)ethylamino]-15-fluoro-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(NCCc4ccc(O)c(O)c4)c(F)c(N)c3c1=O)Oc1cc3ccccc3cc1-2.
What is the InChIKey of 16-amino-14-[2-(3,4-dihydroxyphenyl)ethylamino]-15-fluoro-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 HWQOTSZYIXZRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O5/c1-40-14-4-7-22(40)11-13-39-35(45)23-18-41-24-16-20-5-2-3-6-21(20)17-27(24)46-34-31(29(36)30(37)28(32(34)41)33(23)44)38-12-10-19-8-9-25(42)26(43)15-19/h2-3,5-6,8-9,15-18,22,38,42-43H,4,7,10-14,37H2,1H3,(H,39,45).
What are the key properties of 16-amino-14-[2-(3,4-dihydroxyphenyl)ethylamino]-15-fluoro-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?
16-amino-14-[2-(3,4-dihydroxyphenyl)ethylamino]-15-fluoro-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 623.69 g/mol, XLogP of 5.25, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-amino-14-[2-(3,4-dihydroxyphenyl)ethylamino]-15-fluoro-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 58816078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).