5-amino-11-(2-fluoroethyl)-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide

C18H20FN7O2 — CID 90408970

IUPAC5-amino-11-(2-fluoroethyl)-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide
SMILESCOc1ccncc1NC(=O)c1c(N)nn2cc3c(nc12)CCN(CCF)C3
InChIInChI=1S/C18H20FN7O2/c1-28-14-2-5-21-8-13(14)23-18(27)15-16(20)24-26-10-11-9-25(7-4-19)6-3-12(11)22-17(15)26/h2,5,8,10H,3-4,6-7,9H2,1H3,(H2,20,24)(H,23,27)
InChIKeySGHDCKBQWRINIS-UHFFFAOYSA-N
MW385.40 g/mol
LogP1.29
Rot. Bonds5

About 5-amino-11-(2-fluoroethyl)-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide

5-amino-11-(2-fluoroethyl)-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide (PubChem CID 90408970) has the molecular formula C18H20FN7O2 and a molecular weight of 385.40 g/mol. Its IUPAC name is 5-amino-11-(2-fluoroethyl)-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide.

Molecular Properties

Compound Name5-amino-11-(2-fluoroethyl)-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide
PubChem CID90408970
Molecular FormulaC18H20FN7O2
Molecular Weight385.40 g/mol
Exact Mass385.17
IUPAC Name5-amino-11-(2-fluoroethyl)-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide
SMILESCOc1ccncc1NC(=O)c1c(N)nn2cc3c(nc12)CCN(CCF)C3
InChIInChI=1S/C18H20FN7O2/c1-28-14-2-5-21-8-13(14)23-18(27)15-16(20)24-26-10-11-9-25(7-4-19)6-3-12(11)22-17(15)26/h2,5,8,10H,3-4,6-7,9H2,1H3,(H2,20,24)(H,23,27)
InChIKeySGHDCKBQWRINIS-UHFFFAOYSA-N
XLogP1.29
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-11-(2-fluoroethyl)-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
The IUPAC name of 5-amino-11-(2-fluoroethyl)-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide (CID 90408970) is 5-amino-11-(2-fluoroethyl)-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide.
What is the SMILES notation for 5-amino-11-(2-fluoroethyl)-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
The canonical SMILES for 5-amino-11-(2-fluoroethyl)-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide is COc1ccncc1NC(=O)c1c(N)nn2cc3c(nc12)CCN(CCF)C3.
What is the InChIKey of 5-amino-11-(2-fluoroethyl)-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
The InChIKey is SGHDCKBQWRINIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN7O2/c1-28-14-2-5-21-8-13(14)23-18(27)15-16(20)24-26-10-11-9-25(7-4-19)6-3-12(11)22-17(15)26/h2,5,8,10H,3-4,6-7,9H2,1H3,(H2,20,24)(H,23,27).
What are the key properties of 5-amino-11-(2-fluoroethyl)-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
5-amino-11-(2-fluoroethyl)-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide has a molecular weight of 385.40 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-11-(2-fluoroethyl)-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide is sourced from PubChem (CID 90408970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).