(7R,9R)-2-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol

C23H23F2N7O — CID 58110142

IUPAC(7R,9R)-2-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol
SMILESCc1ncn(-c2ccc(Nc3nc4n(n3)CC[C@](C)(O)C[C@@H]4c3ccc(F)cc3)cc2F)n1
InChIInChI=1S/C23H23F2N7O/c1-14-26-13-32(29-14)20-8-7-17(11-19(20)25)27-22-28-21-18(15-3-5-16(24)6-4-15)12-23(2,33)9-10-31(21)30-22/h3-8,11,13,18,33H,9-10,12H2,1-2H3,(H,27,30)/t18-,23+/m1/s1
InChIKeyMYLDCIRDCDQPIP-JPYJTQIMSA-N
MW451.48 g/mol
LogP3.87
Rot. Bonds4

About (7R,9R)-2-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol

(7R,9R)-2-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol (PubChem CID 58110142) has the molecular formula C23H23F2N7O and a molecular weight of 451.48 g/mol. Its IUPAC name is (7R,9R)-2-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol.

Molecular Properties

Compound Name(7R,9R)-2-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol
PubChem CID58110142
Molecular FormulaC23H23F2N7O
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name(7R,9R)-2-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol
SMILESCc1ncn(-c2ccc(Nc3nc4n(n3)CC[C@](C)(O)C[C@@H]4c3ccc(F)cc3)cc2F)n1
InChIInChI=1S/C23H23F2N7O/c1-14-26-13-32(29-14)20-8-7-17(11-19(20)25)27-22-28-21-18(15-3-5-16(24)6-4-15)12-23(2,33)9-10-31(21)30-22/h3-8,11,13,18,33H,9-10,12H2,1-2H3,(H,27,30)/t18-,23+/m1/s1
InChIKeyMYLDCIRDCDQPIP-JPYJTQIMSA-N
XLogP3.87
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7R,9R)-2-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,9R)-2-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol?
The IUPAC name of (7R,9R)-2-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol (CID 58110142) is (7R,9R)-2-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol.
What is the SMILES notation for (7R,9R)-2-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol?
The canonical SMILES for (7R,9R)-2-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol is Cc1ncn(-c2ccc(Nc3nc4n(n3)CC[C@](C)(O)C[C@@H]4c3ccc(F)cc3)cc2F)n1.
What is the InChIKey of (7R,9R)-2-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol?
The InChIKey is MYLDCIRDCDQPIP-JPYJTQIMSA-N. The full InChI is InChI=1S/C23H23F2N7O/c1-14-26-13-32(29-14)20-8-7-17(11-19(20)25)27-22-28-21-18(15-3-5-16(24)6-4-15)12-23(2,33)9-10-31(21)30-22/h3-8,11,13,18,33H,9-10,12H2,1-2H3,(H,27,30)/t18-,23+/m1/s1.
What are the key properties of (7R,9R)-2-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol?
(7R,9R)-2-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol has a molecular weight of 451.48 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9R)-2-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol is sourced from PubChem (CID 58110142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).