6-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,3-dimethyl-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one

C23H23ClN4O2 — CID 176907002

IUPAC6-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,3-dimethyl-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESCn1ncc(Cl)c1CC1c2ccccc2C(C)(C)N1Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C23H23ClN4O2/c1-23(2)16-7-5-4-6-15(16)19(11-20-17(24)12-25-27(20)3)28(23)13-14-8-9-18-21(10-14)30-22(29)26-18/h4-10,12,19H,11,13H2,1-3H3,(H,26,29)
InChIKeySWSANCZCXSLCFA-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.54
Rot. Bonds4

About 6-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,3-dimethyl-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one

6-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,3-dimethyl-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 176907002) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 6-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,3-dimethyl-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,3-dimethyl-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID176907002
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name6-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,3-dimethyl-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESCn1ncc(Cl)c1CC1c2ccccc2C(C)(C)N1Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C23H23ClN4O2/c1-23(2)16-7-5-4-6-15(16)19(11-20-17(24)12-25-27(20)3)28(23)13-14-8-9-18-21(10-14)30-22(29)26-18/h4-10,12,19H,11,13H2,1-3H3,(H,26,29)
InChIKeySWSANCZCXSLCFA-UHFFFAOYSA-N
XLogP4.54
TPSA67.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,3-dimethyl-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,3-dimethyl-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one (CID 176907002) is 6-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,3-dimethyl-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,3-dimethyl-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,3-dimethyl-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one is Cn1ncc(Cl)c1CC1c2ccccc2C(C)(C)N1Cc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,3-dimethyl-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is SWSANCZCXSLCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-23(2)16-7-5-4-6-15(16)19(11-20-17(24)12-25-27(20)3)28(23)13-14-8-9-18-21(10-14)30-22(29)26-18/h4-10,12,19H,11,13H2,1-3H3,(H,26,29).
What are the key properties of 6-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,3-dimethyl-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
6-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,3-dimethyl-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 422.92 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,3-dimethyl-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 176907002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).