3-[(3R,4S)-3-aminooxan-4-yl]-8-chloro-7-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one

C23H24ClN7O2 — CID 170241500

IUPAC3-[(3R,4S)-3-aminooxan-4-yl]-8-chloro-7-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one
SMILESCc1c(Cc2ccc(-c3cnn(C)c3)nc2)cc2c(=O)n([C@H]3CCOC[C@@H]3N)nnc2c1Cl
InChIInChI=1S/C23H24ClN7O2/c1-13-15(7-14-3-4-19(26-9-14)16-10-27-30(2)11-16)8-17-22(21(13)24)28-29-31(23(17)32)20-5-6-33-12-18(20)25/h3-4,8-11,18,20H,5-7,12,25H2,1-2H3/t18-,20-/m0/s1
InChIKeySAAAYDKBQBMUTA-ICSRJNTNSA-N
MW465.95 g/mol
LogP2.43
Rot. Bonds4

About 3-[(3R,4S)-3-aminooxan-4-yl]-8-chloro-7-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one

3-[(3R,4S)-3-aminooxan-4-yl]-8-chloro-7-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 170241500) has the molecular formula C23H24ClN7O2 and a molecular weight of 465.95 g/mol. Its IUPAC name is 3-[(3R,4S)-3-aminooxan-4-yl]-8-chloro-7-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(3R,4S)-3-aminooxan-4-yl]-8-chloro-7-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one
PubChem CID170241500
Molecular FormulaC23H24ClN7O2
Molecular Weight465.95 g/mol
Exact Mass465.17
IUPAC Name3-[(3R,4S)-3-aminooxan-4-yl]-8-chloro-7-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one
SMILESCc1c(Cc2ccc(-c3cnn(C)c3)nc2)cc2c(=O)n([C@H]3CCOC[C@@H]3N)nnc2c1Cl
InChIInChI=1S/C23H24ClN7O2/c1-13-15(7-14-3-4-19(26-9-14)16-10-27-30(2)11-16)8-17-22(21(13)24)28-29-31(23(17)32)20-5-6-33-12-18(20)25/h3-4,8-11,18,20H,5-7,12,25H2,1-2H3/t18-,20-/m0/s1
InChIKeySAAAYDKBQBMUTA-ICSRJNTNSA-N
XLogP2.43
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.95
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(3R,4S)-3-aminooxan-4-yl]-8-chloro-7-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3-aminooxan-4-yl]-8-chloro-7-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(3R,4S)-3-aminooxan-4-yl]-8-chloro-7-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one (CID 170241500) is 3-[(3R,4S)-3-aminooxan-4-yl]-8-chloro-7-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(3R,4S)-3-aminooxan-4-yl]-8-chloro-7-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(3R,4S)-3-aminooxan-4-yl]-8-chloro-7-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one is Cc1c(Cc2ccc(-c3cnn(C)c3)nc2)cc2c(=O)n([C@H]3CCOC[C@@H]3N)nnc2c1Cl.
What is the InChIKey of 3-[(3R,4S)-3-aminooxan-4-yl]-8-chloro-7-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is SAAAYDKBQBMUTA-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H24ClN7O2/c1-13-15(7-14-3-4-19(26-9-14)16-10-27-30(2)11-16)8-17-22(21(13)24)28-29-31(23(17)32)20-5-6-33-12-18(20)25/h3-4,8-11,18,20H,5-7,12,25H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of 3-[(3R,4S)-3-aminooxan-4-yl]-8-chloro-7-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one?
3-[(3R,4S)-3-aminooxan-4-yl]-8-chloro-7-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 465.95 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3-aminooxan-4-yl]-8-chloro-7-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 170241500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).