5-(azepan-4-ylmethyl)-7-chloro-2-(cyclopropylmethyl)-3H-isoindol-1-one

C19H25ClN2O — CID 143187635

IUPAC5-(azepan-4-ylmethyl)-7-chloro-2-(cyclopropylmethyl)-3H-isoindol-1-one
SMILESO=C1c2c(Cl)cc(CC3CCCNCC3)cc2CN1CC1CC1
InChIInChI=1S/C19H25ClN2O/c20-17-10-15(8-13-2-1-6-21-7-5-13)9-16-12-22(11-14-3-4-14)19(23)18(16)17/h9-10,13-14,21H,1-8,11-12H2
InChIKeyKMKROWQGZSNHNZ-UHFFFAOYSA-N
MW332.88 g/mol
LogP3.64
Rot. Bonds4

About 5-(azepan-4-ylmethyl)-7-chloro-2-(cyclopropylmethyl)-3H-isoindol-1-one

5-(azepan-4-ylmethyl)-7-chloro-2-(cyclopropylmethyl)-3H-isoindol-1-one (PubChem CID 143187635) has the molecular formula C19H25ClN2O and a molecular weight of 332.88 g/mol. Its IUPAC name is 5-(azepan-4-ylmethyl)-7-chloro-2-(cyclopropylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(azepan-4-ylmethyl)-7-chloro-2-(cyclopropylmethyl)-3H-isoindol-1-one
PubChem CID143187635
Molecular FormulaC19H25ClN2O
Molecular Weight332.88 g/mol
Exact Mass332.17
IUPAC Name5-(azepan-4-ylmethyl)-7-chloro-2-(cyclopropylmethyl)-3H-isoindol-1-one
SMILESO=C1c2c(Cl)cc(CC3CCCNCC3)cc2CN1CC1CC1
InChIInChI=1S/C19H25ClN2O/c20-17-10-15(8-13-2-1-6-21-7-5-13)9-16-12-22(11-14-3-4-14)19(23)18(16)17/h9-10,13-14,21H,1-8,11-12H2
InChIKeyKMKROWQGZSNHNZ-UHFFFAOYSA-N
XLogP3.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-4-ylmethyl)-7-chloro-2-(cyclopropylmethyl)-3H-isoindol-1-one?
The IUPAC name of 5-(azepan-4-ylmethyl)-7-chloro-2-(cyclopropylmethyl)-3H-isoindol-1-one (CID 143187635) is 5-(azepan-4-ylmethyl)-7-chloro-2-(cyclopropylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-(azepan-4-ylmethyl)-7-chloro-2-(cyclopropylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 5-(azepan-4-ylmethyl)-7-chloro-2-(cyclopropylmethyl)-3H-isoindol-1-one is O=C1c2c(Cl)cc(CC3CCCNCC3)cc2CN1CC1CC1.
What is the InChIKey of 5-(azepan-4-ylmethyl)-7-chloro-2-(cyclopropylmethyl)-3H-isoindol-1-one?
The InChIKey is KMKROWQGZSNHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O/c20-17-10-15(8-13-2-1-6-21-7-5-13)9-16-12-22(11-14-3-4-14)19(23)18(16)17/h9-10,13-14,21H,1-8,11-12H2.
What are the key properties of 5-(azepan-4-ylmethyl)-7-chloro-2-(cyclopropylmethyl)-3H-isoindol-1-one?
5-(azepan-4-ylmethyl)-7-chloro-2-(cyclopropylmethyl)-3H-isoindol-1-one has a molecular weight of 332.88 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-4-ylmethyl)-7-chloro-2-(cyclopropylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 143187635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).