(9R)-9-(3-chloro-5-fluorophenyl)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-amine

C24H27ClFN7O2 — CID 156757171

IUPAC(9R)-9-(3-chloro-5-fluorophenyl)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-amine
SMILESCOc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3n(n2)CCCO[C@@H]3c2cc(F)cc(Cl)c2)cnn1
InChIInChI=1S/C24H27ClFN7O2/c1-34-20-10-19(11-27-30-20)32-12-14-3-4-15(13-32)21(14)28-24-29-23-22(35-6-2-5-33(23)31-24)16-7-17(25)9-18(26)8-16/h7-11,14-15,21-22H,2-6,12-13H2,1H3,(H,28,31)/t14-,15+,21?,22-/m1/s1
InChIKeyDRMLDDBQPBECRA-GHEUYMLLSA-N
MW499.98 g/mol
LogP3.71
Rot. Bonds5

About (9R)-9-(3-chloro-5-fluorophenyl)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-amine

(9R)-9-(3-chloro-5-fluorophenyl)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-amine (PubChem CID 156757171) has the molecular formula C24H27ClFN7O2 and a molecular weight of 499.98 g/mol. Its IUPAC name is (9R)-9-(3-chloro-5-fluorophenyl)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-amine.

Molecular Properties

Compound Name(9R)-9-(3-chloro-5-fluorophenyl)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-amine
PubChem CID156757171
Molecular FormulaC24H27ClFN7O2
Molecular Weight499.98 g/mol
Exact Mass499.19
IUPAC Name(9R)-9-(3-chloro-5-fluorophenyl)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-amine
SMILESCOc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3n(n2)CCCO[C@@H]3c2cc(F)cc(Cl)c2)cnn1
InChIInChI=1S/C24H27ClFN7O2/c1-34-20-10-19(11-27-30-20)32-12-14-3-4-15(13-32)21(14)28-24-29-23-22(35-6-2-5-33(23)31-24)16-7-17(25)9-18(26)8-16/h7-11,14-15,21-22H,2-6,12-13H2,1H3,(H,28,31)/t14-,15+,21?,22-/m1/s1
InChIKeyDRMLDDBQPBECRA-GHEUYMLLSA-N
XLogP3.71
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (9R)-9-(3-chloro-5-fluorophenyl)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R)-9-(3-chloro-5-fluorophenyl)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-amine?
The IUPAC name of (9R)-9-(3-chloro-5-fluorophenyl)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-amine (CID 156757171) is (9R)-9-(3-chloro-5-fluorophenyl)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-amine.
What is the SMILES notation for (9R)-9-(3-chloro-5-fluorophenyl)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-amine?
The canonical SMILES for (9R)-9-(3-chloro-5-fluorophenyl)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-amine is COc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3n(n2)CCCO[C@@H]3c2cc(F)cc(Cl)c2)cnn1.
What is the InChIKey of (9R)-9-(3-chloro-5-fluorophenyl)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-amine?
The InChIKey is DRMLDDBQPBECRA-GHEUYMLLSA-N. The full InChI is InChI=1S/C24H27ClFN7O2/c1-34-20-10-19(11-27-30-20)32-12-14-3-4-15(13-32)21(14)28-24-29-23-22(35-6-2-5-33(23)31-24)16-7-17(25)9-18(26)8-16/h7-11,14-15,21-22H,2-6,12-13H2,1H3,(H,28,31)/t14-,15+,21?,22-/m1/s1.
What are the key properties of (9R)-9-(3-chloro-5-fluorophenyl)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-amine?
(9R)-9-(3-chloro-5-fluorophenyl)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-amine has a molecular weight of 499.98 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(3-chloro-5-fluorophenyl)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-amine is sourced from PubChem (CID 156757171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).