14-[3-(dimethylaminomethylideneamino)pyrrolidin-1-yl]-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

C34H37FN6O3 — CID 11215525

IUPAC14-[3-(dimethylaminomethylideneamino)pyrrolidin-1-yl]-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
SMILESCN(C)/C=N/C1CCN(c2c(F)cc3c(=O)c(C(=O)NCCC4CCCN4C)cn4c3c2Oc2cc3ccccc3cc2-4)C1
InChIInChI=1S/C34H37FN6O3/c1-38(2)20-37-23-11-14-40(18-23)31-27(35)17-25-30-33(31)44-29-16-22-8-5-4-7-21(22)15-28(29)41(30)19-26(32(25)42)34(43)36-12-10-24-9-6-13-39(24)3/h4-5,7-8,15-17,19-20,23-24H,6,9-14,18H2,1-3H3,(H,36,43)/b37-20+
InChIKeyGRFVQNPVFIZCLE-HASSKWOGSA-N
MW596.71 g/mol
LogP4.77
Rot. Bonds7

About 14-[3-(dimethylaminomethylideneamino)pyrrolidin-1-yl]-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

14-[3-(dimethylaminomethylideneamino)pyrrolidin-1-yl]-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 11215525) has the molecular formula C34H37FN6O3 and a molecular weight of 596.71 g/mol. Its IUPAC name is 14-[3-(dimethylaminomethylideneamino)pyrrolidin-1-yl]-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 Name14-[3-(dimethylaminomethylideneamino)pyrrolidin-1-yl]-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 CID11215525
Molecular FormulaC34H37FN6O3
Molecular Weight596.71 g/mol
Exact Mass596.29
IUPAC Name14-[3-(dimethylaminomethylideneamino)pyrrolidin-1-yl]-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
SMILESCN(C)/C=N/C1CCN(c2c(F)cc3c(=O)c(C(=O)NCCC4CCCN4C)cn4c3c2Oc2cc3ccccc3cc2-4)C1
InChIInChI=1S/C34H37FN6O3/c1-38(2)20-37-23-11-14-40(18-23)31-27(35)17-25-30-33(31)44-29-16-22-8-5-4-7-21(22)15-28(29)41(30)19-26(32(25)42)34(43)36-12-10-24-9-6-13-39(24)3/h4-5,7-8,15-17,19-20,23-24H,6,9-14,18H2,1-3H3,(H,36,43)/b37-20+
InChIKeyGRFVQNPVFIZCLE-HASSKWOGSA-N
XLogP4.77
TPSA82.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.71
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 14-[3-(dimethylaminomethylideneamino)pyrrolidin-1-yl]-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 14-[3-(dimethylaminomethylideneamino)pyrrolidin-1-yl]-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 14-[3-(dimethylaminomethylideneamino)pyrrolidin-1-yl]-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 11215525) is 14-[3-(dimethylaminomethylideneamino)pyrrolidin-1-yl]-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 14-[3-(dimethylaminomethylideneamino)pyrrolidin-1-yl]-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 14-[3-(dimethylaminomethylideneamino)pyrrolidin-1-yl]-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 CN(C)/C=N/C1CCN(c2c(F)cc3c(=O)c(C(=O)NCCC4CCCN4C)cn4c3c2Oc2cc3ccccc3cc2-4)C1.
What is the InChIKey of 14-[3-(dimethylaminomethylideneamino)pyrrolidin-1-yl]-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 GRFVQNPVFIZCLE-HASSKWOGSA-N. The full InChI is InChI=1S/C34H37FN6O3/c1-38(2)20-37-23-11-14-40(18-23)31-27(35)17-25-30-33(31)44-29-16-22-8-5-4-7-21(22)15-28(29)41(30)19-26(32(25)42)34(43)36-12-10-24-9-6-13-39(24)3/h4-5,7-8,15-17,19-20,23-24H,6,9-14,18H2,1-3H3,(H,36,43)/b37-20+.
What are the key properties of 14-[3-(dimethylaminomethylideneamino)pyrrolidin-1-yl]-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?
14-[3-(dimethylaminomethylideneamino)pyrrolidin-1-yl]-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 596.71 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-(dimethylaminomethylideneamino)pyrrolidin-1-yl]-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 11215525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).