(2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one

C22H22FN3O — CID 147775816

IUPAC(2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
SMILESC[C@@H]1CC(=O)Cc2cc(F)cc(-c3ccc4c(c3)c(C3CC3)nn4C)c2N1
InChIInChI=1S/C22H22FN3O/c1-12-7-17(27)9-15-8-16(23)11-18(21(15)24-12)14-5-6-20-19(10-14)22(13-3-4-13)25-26(20)2/h5-6,8,10-13,24H,3-4,7,9H2,1-2H3/t12-/m1/s1
InChIKeyHGUUNBNKBKERIT-GFCCVEGCSA-N
MW363.44 g/mol
LogP4.57
Rot. Bonds2

About (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one

(2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one (PubChem CID 147775816) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one.

Molecular Properties

Compound Name(2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
PubChem CID147775816
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name(2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
SMILESC[C@@H]1CC(=O)Cc2cc(F)cc(-c3ccc4c(c3)c(C3CC3)nn4C)c2N1
InChIInChI=1S/C22H22FN3O/c1-12-7-17(27)9-15-8-16(23)11-18(21(15)24-12)14-5-6-20-19(10-14)22(13-3-4-13)25-26(20)2/h5-6,8,10-13,24H,3-4,7,9H2,1-2H3/t12-/m1/s1
InChIKeyHGUUNBNKBKERIT-GFCCVEGCSA-N
XLogP4.57
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one with MolForge

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Related Compounds

(4r)-6-(3-Cyclopropyl-1-Methyl-1h-Indazol-5-Yl)-4-Methyl-1,3,4,5-Tetrahydro-2h-1,5-Benzodiazepin-2-One
CID 121271781
CID 121271742
CID 121271742
US10206931, Example 107
CID 121271842
N-[(1-ethyl-1H-indazol-3-yl)methyl]-2-(2-fluorophenyl)acetamide
CID 53164014
2-(4-fluorophenyl)-N-[(1-propyl-1H-indazol-3-yl)methyl]acetamide
CID 53164032
2-(3-fluorophenyl)-N-[(1-propyl-1H-indazol-3-yl)methyl]acetamide
CID 53164048
2-(4-Fluorophenyl)-N-{[1-(propan-2-YL)-1H-indazol-3-YL]methyl}acetamide
CID 53164088
N-[(1-ethyl-1H-indazol-3-yl)methyl]-2-(3-fluorophenyl)acetamide
CID 83273805
2-(dimethylamino)-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-(3-methylphenyl)acetamide
CID 72892817
N-[1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl]-1,5-dimethyl-1H-indazole-3-carboxamide
CID 56907770
4-(5-fluoro-3-methylindazol-1-yl)-N-(4-methylcyclohexyl)butanamide
CID 122176626
(1S)-N-[(1,5-dimethylindazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 125441376

Frequently Asked Questions

What is the IUPAC name of (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The IUPAC name of (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one (CID 147775816) is (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one.
What is the SMILES notation for (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The canonical SMILES for (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one is C[C@@H]1CC(=O)Cc2cc(F)cc(-c3ccc4c(c3)c(C3CC3)nn4C)c2N1.
What is the InChIKey of (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The InChIKey is HGUUNBNKBKERIT-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-12-7-17(27)9-15-8-16(23)11-18(21(15)24-12)14-5-6-20-19(10-14)22(13-3-4-13)25-26(20)2/h5-6,8,10-13,24H,3-4,7,9H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
(2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one has a molecular weight of 363.44 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one is sourced from PubChem (CID 147775816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).