(1R,9S)-N-(3-ethoxypropyl)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide

C21H25FN4O2 — CID 110196796

IUPAC(1R,9S)-N-(3-ethoxypropyl)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESCCOCCCNC(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C21H25FN4O2/c1-2-28-11-3-10-23-21(27)26-16-8-9-19(26)17-13-24-20(25-18(17)12-16)14-4-6-15(22)7-5-14/h4-7,13,16,19H,2-3,8-12H2,1H3,(H,23,27)/t16-,19+/m0/s1
InChIKeyXMTODLSDTRAKNI-QFBILLFUSA-N
MW384.46 g/mol
LogP3.48
Rot. Bonds6

About (1R,9S)-N-(3-ethoxypropyl)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide

(1R,9S)-N-(3-ethoxypropyl)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide (PubChem CID 110196796) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is (1R,9S)-N-(3-ethoxypropyl)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound Name(1R,9S)-N-(3-ethoxypropyl)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
PubChem CID110196796
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name(1R,9S)-N-(3-ethoxypropyl)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESCCOCCCNC(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C21H25FN4O2/c1-2-28-11-3-10-23-21(27)26-16-8-9-19(26)17-13-24-20(25-18(17)12-16)14-4-6-15(22)7-5-14/h4-7,13,16,19H,2-3,8-12H2,1H3,(H,23,27)/t16-,19+/m0/s1
InChIKeyXMTODLSDTRAKNI-QFBILLFUSA-N
XLogP3.48
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,9S)-N-(3-ethoxypropyl)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-(3-ethoxypropyl)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The IUPAC name of (1R,9S)-N-(3-ethoxypropyl)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide (CID 110196796) is (1R,9S)-N-(3-ethoxypropyl)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for (1R,9S)-N-(3-ethoxypropyl)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The canonical SMILES for (1R,9S)-N-(3-ethoxypropyl)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide is CCOCCCNC(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2.
What is the InChIKey of (1R,9S)-N-(3-ethoxypropyl)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The InChIKey is XMTODLSDTRAKNI-QFBILLFUSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-2-28-11-3-10-23-21(27)26-16-8-9-19(26)17-13-24-20(25-18(17)12-16)14-4-6-15(22)7-5-14/h4-7,13,16,19H,2-3,8-12H2,1H3,(H,23,27)/t16-,19+/m0/s1.
What are the key properties of (1R,9S)-N-(3-ethoxypropyl)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
(1R,9S)-N-(3-ethoxypropyl)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-N-(3-ethoxypropyl)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 110196796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).