(1R,9S)-6-fluoro-N-[4-(1,3-thiazol-4-yl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

C20H17FN4OS — CID 168862408

IUPAC(1R,9S)-6-fluoro-N-[4-(1,3-thiazol-4-yl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESO=C(Nc1ccc(-c2cscn2)cc1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIInChI=1S/C20H17FN4OS/c21-19-16-9-14-5-6-18(15(16)7-8-22-19)25(14)20(26)24-13-3-1-12(2-4-13)17-10-27-11-23-17/h1-4,7-8,10-11,14,18H,5-6,9H2,(H,24,26)/t14-,18+/m0/s1
InChIKeyYSZBKDYOMUYFMM-KBXCAEBGSA-N
MW380.45 g/mol
LogP4.64
Rot. Bonds2

About (1R,9S)-6-fluoro-N-[4-(1,3-thiazol-4-yl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

(1R,9S)-6-fluoro-N-[4-(1,3-thiazol-4-yl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (PubChem CID 168862408) has the molecular formula C20H17FN4OS and a molecular weight of 380.45 g/mol. Its IUPAC name is (1R,9S)-6-fluoro-N-[4-(1,3-thiazol-4-yl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.

Molecular Properties

Compound Name(1R,9S)-6-fluoro-N-[4-(1,3-thiazol-4-yl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
PubChem CID168862408
Molecular FormulaC20H17FN4OS
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC Name(1R,9S)-6-fluoro-N-[4-(1,3-thiazol-4-yl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESO=C(Nc1ccc(-c2cscn2)cc1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIInChI=1S/C20H17FN4OS/c21-19-16-9-14-5-6-18(15(16)7-8-22-19)25(14)20(26)24-13-3-1-12(2-4-13)17-10-27-11-23-17/h1-4,7-8,10-11,14,18H,5-6,9H2,(H,24,26)/t14-,18+/m0/s1
InChIKeyYSZBKDYOMUYFMM-KBXCAEBGSA-N
XLogP4.64
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1R,9S)-6-fluoro-N-[4-(1,3-thiazol-4-yl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-6-fluoro-N-[4-(1,3-thiazol-4-yl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The IUPAC name of (1R,9S)-6-fluoro-N-[4-(1,3-thiazol-4-yl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (CID 168862408) is (1R,9S)-6-fluoro-N-[4-(1,3-thiazol-4-yl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.
What is the SMILES notation for (1R,9S)-6-fluoro-N-[4-(1,3-thiazol-4-yl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The canonical SMILES for (1R,9S)-6-fluoro-N-[4-(1,3-thiazol-4-yl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is O=C(Nc1ccc(-c2cscn2)cc1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2.
What is the InChIKey of (1R,9S)-6-fluoro-N-[4-(1,3-thiazol-4-yl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The InChIKey is YSZBKDYOMUYFMM-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H17FN4OS/c21-19-16-9-14-5-6-18(15(16)7-8-22-19)25(14)20(26)24-13-3-1-12(2-4-13)17-10-27-11-23-17/h1-4,7-8,10-11,14,18H,5-6,9H2,(H,24,26)/t14-,18+/m0/s1.
What are the key properties of (1R,9S)-6-fluoro-N-[4-(1,3-thiazol-4-yl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
(1R,9S)-6-fluoro-N-[4-(1,3-thiazol-4-yl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-6-fluoro-N-[4-(1,3-thiazol-4-yl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is sourced from PubChem (CID 168862408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).