(1R,9S)-6-fluoro-N-(6-phenoxy-3-pyridinyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

C22H19FN4O2 — CID 164548639

IUPAC(1R,9S)-6-fluoro-N-(6-phenoxy-3-pyridinyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2)nc1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIInChI=1S/C22H19FN4O2/c23-21-18-12-15-7-8-19(17(18)10-11-24-21)27(15)22(28)26-14-6-9-20(25-13-14)29-16-4-2-1-3-5-16/h1-6,9-11,13,15,19H,7-8,12H2,(H,26,28)/t15-,19+/m0/s1
InChIKeyAWEUGLSKVVNNSP-HNAYVOBHSA-N
MW390.42 g/mol
LogP4.70
Rot. Bonds3

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

(1R,9S)-6-fluoro-N-(6-phenoxy-3-pyridinyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (PubChem CID 164548639) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is (1R,9S)-6-fluoro-N-(6-phenoxy-3-pyridinyl)-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-(6-phenoxy-3-pyridinyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
PubChem CID164548639
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name(1R,9S)-6-fluoro-N-(6-phenoxy-3-pyridinyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2)nc1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIInChI=1S/C22H19FN4O2/c23-21-18-12-15-7-8-19(17(18)10-11-24-21)27(15)22(28)26-14-6-9-20(25-13-14)29-16-4-2-1-3-5-16/h1-6,9-11,13,15,19H,7-8,12H2,(H,26,28)/t15-,19+/m0/s1
InChIKeyAWEUGLSKVVNNSP-HNAYVOBHSA-N
XLogP4.70
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,9S)-6-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862552
N-(3-cyano-4-fluorophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862795
6-fluoro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 164548765
(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
N-(6-chloro-4-fluoro-3-pyridinyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 164548637
(1S,9R)-6-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 164548771
(1S,9R)-6-chloro-N-(3,4-dichlorophenyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862643
N-[6-(4-fluorophenoxy)-3-pyridinyl]-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide
CID 55743984
(1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862523
(1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862573
N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[(6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbonyl)amino]benzoate
CID 175889351
(2S)-1-cyclobutyl-N-(6-phenoxy-3-pyridinyl)piperidine-2-carboxamide
CID 42286968

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-6-fluoro-N-(6-phenoxy-3-pyridinyl)-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-(6-phenoxy-3-pyridinyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (CID 164548639) is (1R,9S)-6-fluoro-N-(6-phenoxy-3-pyridinyl)-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-(6-phenoxy-3-pyridinyl)-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-(6-phenoxy-3-pyridinyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is O=C(Nc1ccc(Oc2ccccc2)nc1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2.
What is the InChIKey of (1R,9S)-6-fluoro-N-(6-phenoxy-3-pyridinyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The InChIKey is AWEUGLSKVVNNSP-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H19FN4O2/c23-21-18-12-15-7-8-19(17(18)10-11-24-21)27(15)22(28)26-14-6-9-20(25-13-14)29-16-4-2-1-3-5-16/h1-6,9-11,13,15,19H,7-8,12H2,(H,26,28)/t15-,19+/m0/s1.
What are the key properties of (1R,9S)-6-fluoro-N-(6-phenoxy-3-pyridinyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
(1R,9S)-6-fluoro-N-(6-phenoxy-3-pyridinyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide has a molecular weight of 390.42 g/mol, XLogP of 4.70, 3 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-(6-phenoxy-3-pyridinyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is sourced from PubChem (CID 164548639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).