(2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one

C22H22ClN3O — CID 152947357

IUPAC(2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
SMILESC[C@@H]1CC(=O)Cc2c(Cl)ccc(-c3ccc4c(c3)c(C3CC3)nn4C)c2N1
InChIInChI=1S/C22H22ClN3O/c1-12-9-15(27)11-17-19(23)7-6-16(22(17)24-12)14-5-8-20-18(10-14)21(13-3-4-13)25-26(20)2/h5-8,10,12-13,24H,3-4,9,11H2,1-2H3/t12-/m1/s1
InChIKeyUOABOSNDOVFOSV-GFCCVEGCSA-N
MW379.89 g/mol
LogP5.09
Rot. Bonds2

About (2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one

(2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one (PubChem CID 152947357) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is (2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one.

Molecular Properties

Compound Name(2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
PubChem CID152947357
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name(2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
SMILESC[C@@H]1CC(=O)Cc2c(Cl)ccc(-c3ccc4c(c3)c(C3CC3)nn4C)c2N1
InChIInChI=1S/C22H22ClN3O/c1-12-9-15(27)11-17-19(23)7-6-16(22(17)24-12)14-5-8-20-18(10-14)21(13-3-4-13)25-26(20)2/h5-8,10,12-13,24H,3-4,9,11H2,1-2H3/t12-/m1/s1
InChIKeyUOABOSNDOVFOSV-GFCCVEGCSA-N
XLogP5.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The IUPAC name of (2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one (CID 152947357) is (2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one.
What is the SMILES notation for (2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The canonical SMILES for (2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one is C[C@@H]1CC(=O)Cc2c(Cl)ccc(-c3ccc4c(c3)c(C3CC3)nn4C)c2N1.
What is the InChIKey of (2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The InChIKey is UOABOSNDOVFOSV-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-12-9-15(27)11-17-19(23)7-6-16(22(17)24-12)14-5-8-20-18(10-14)21(13-3-4-13)25-26(20)2/h5-8,10,12-13,24H,3-4,9,11H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
(2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one has a molecular weight of 379.89 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one is sourced from PubChem (CID 152947357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).