(2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one

C22H22N2O2 — CID 162226643

IUPAC(2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one
SMILESC[C@@H]1CC(=O)Cc2cccc(-c3ccc4c(c3)c(C3CC3)nn4C)c2O1
InChIInChI=1S/C22H22N2O2/c1-13-10-17(25)11-16-4-3-5-18(22(16)26-13)15-8-9-20-19(12-15)21(14-6-7-14)23-24(20)2/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3/t13-/m1/s1
InChIKeyFCZNSGUKUOHIDN-CYBMUJFWSA-N
MW346.43 g/mol
LogP4.40
Rot. Bonds2

About (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one

(2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one (PubChem CID 162226643) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one.

Molecular Properties

Compound Name(2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one
PubChem CID162226643
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name(2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one
SMILESC[C@@H]1CC(=O)Cc2cccc(-c3ccc4c(c3)c(C3CC3)nn4C)c2O1
InChIInChI=1S/C22H22N2O2/c1-13-10-17(25)11-16-4-3-5-18(22(16)26-13)15-8-9-20-19(12-15)21(14-6-7-14)23-24(20)2/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3/t13-/m1/s1
InChIKeyFCZNSGUKUOHIDN-CYBMUJFWSA-N
XLogP4.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one?
The IUPAC name of (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one (CID 162226643) is (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one.
What is the SMILES notation for (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one?
The canonical SMILES for (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one is C[C@@H]1CC(=O)Cc2cccc(-c3ccc4c(c3)c(C3CC3)nn4C)c2O1.
What is the InChIKey of (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one?
The InChIKey is FCZNSGUKUOHIDN-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-13-10-17(25)11-16-4-3-5-18(22(16)26-13)15-8-9-20-19(12-15)21(14-6-7-14)23-24(20)2/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one?
(2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one has a molecular weight of 346.43 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 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)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one is sourced from PubChem (CID 162226643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).