14,14-difluoro-9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide

C20H18F2N4O4 — CID 162763906

IUPAC14,14-difluoro-9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1cccn2c(=O)c3cc4c(cc3nc12)OC(F)(F)O4
InChIInChI=1S/C20H18F2N4O4/c21-20(22)29-15-10-13-14(11-16(15)30-20)24-17-12(4-3-8-26(17)19(13)28)18(27)23-5-9-25-6-1-2-7-25/h3-4,8,10-11H,1-2,5-7,9H2,(H,23,27)
InChIKeyREAWEWPBPHBJKE-UHFFFAOYSA-N
MW416.38 g/mol
LogP1.99
Rot. Bonds4

About 14,14-difluoro-9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide

14,14-difluoro-9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide (PubChem CID 162763906) has the molecular formula C20H18F2N4O4 and a molecular weight of 416.38 g/mol. Its IUPAC name is 14,14-difluoro-9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide.

Molecular Properties

Compound Name14,14-difluoro-9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide
PubChem CID162763906
Molecular FormulaC20H18F2N4O4
Molecular Weight416.38 g/mol
Exact Mass416.13
IUPAC Name14,14-difluoro-9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1cccn2c(=O)c3cc4c(cc3nc12)OC(F)(F)O4
InChIInChI=1S/C20H18F2N4O4/c21-20(22)29-15-10-13-14(11-16(15)30-20)24-17-12(4-3-8-26(17)19(13)28)18(27)23-5-9-25-6-1-2-7-25/h3-4,8,10-11H,1-2,5-7,9H2,(H,23,27)
InChIKeyREAWEWPBPHBJKE-UHFFFAOYSA-N
XLogP1.99
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14,14-difluoro-9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide?
The IUPAC name of 14,14-difluoro-9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide (CID 162763906) is 14,14-difluoro-9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide.
What is the SMILES notation for 14,14-difluoro-9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide?
The canonical SMILES for 14,14-difluoro-9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide is O=C(NCCN1CCCC1)c1cccn2c(=O)c3cc4c(cc3nc12)OC(F)(F)O4.
What is the InChIKey of 14,14-difluoro-9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide?
The InChIKey is REAWEWPBPHBJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O4/c21-20(22)29-15-10-13-14(11-16(15)30-20)24-17-12(4-3-8-26(17)19(13)28)18(27)23-5-9-25-6-1-2-7-25/h3-4,8,10-11H,1-2,5-7,9H2,(H,23,27).
What are the key properties of 14,14-difluoro-9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide?
14,14-difluoro-9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide has a molecular weight of 416.38 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-difluoro-9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide is sourced from PubChem (CID 162763906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).