8-chloro-5-[2-(2H-tetrazol-5-yl)phenoxy]spiro[1,3-dihydroquinazoline-4,1'-cyclopentane]-2-one

C19H17ClN6O2 — CID 25117623

IUPAC8-chloro-5-[2-(2H-tetrazol-5-yl)phenoxy]spiro[1,3-dihydroquinazoline-4,1'-cyclopentane]-2-one
SMILESO=C1Nc2c(Cl)ccc(Oc3ccccc3-c3nn[nH]n3)c2C2(CCCC2)N1
InChIInChI=1S/C19H17ClN6O2/c20-12-7-8-14(15-16(12)21-18(27)22-19(15)9-3-4-10-19)28-13-6-2-1-5-11(13)17-23-25-26-24-17/h1-2,5-8H,3-4,9-10H2,(H2,21,22,27)(H,23,24,25,26)
InChIKeyYXIJYXORYZXWEF-UHFFFAOYSA-N
MW396.84 g/mol
LogP4.22
Rot. Bonds3

About 8-chloro-5-[2-(2H-tetrazol-5-yl)phenoxy]spiro[1,3-dihydroquinazoline-4,1'-cyclopentane]-2-one

8-chloro-5-[2-(2H-tetrazol-5-yl)phenoxy]spiro[1,3-dihydroquinazoline-4,1'-cyclopentane]-2-one (PubChem CID 25117623) has the molecular formula C19H17ClN6O2 and a molecular weight of 396.84 g/mol. Its IUPAC name is 8-chloro-5-[2-(2H-tetrazol-5-yl)phenoxy]spiro[1,3-dihydroquinazoline-4,1'-cyclopentane]-2-one.

Molecular Properties

Compound Name8-chloro-5-[2-(2H-tetrazol-5-yl)phenoxy]spiro[1,3-dihydroquinazoline-4,1'-cyclopentane]-2-one
PubChem CID25117623
Molecular FormulaC19H17ClN6O2
Molecular Weight396.84 g/mol
Exact Mass396.11
IUPAC Name8-chloro-5-[2-(2H-tetrazol-5-yl)phenoxy]spiro[1,3-dihydroquinazoline-4,1'-cyclopentane]-2-one
SMILESO=C1Nc2c(Cl)ccc(Oc3ccccc3-c3nn[nH]n3)c2C2(CCCC2)N1
InChIInChI=1S/C19H17ClN6O2/c20-12-7-8-14(15-16(12)21-18(27)22-19(15)9-3-4-10-19)28-13-6-2-1-5-11(13)17-23-25-26-24-17/h1-2,5-8H,3-4,9-10H2,(H2,21,22,27)(H,23,24,25,26)
InChIKeyYXIJYXORYZXWEF-UHFFFAOYSA-N
XLogP4.22
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-[2-(2H-tetrazol-5-yl)phenoxy]spiro[1,3-dihydroquinazoline-4,1'-cyclopentane]-2-one?
The IUPAC name of 8-chloro-5-[2-(2H-tetrazol-5-yl)phenoxy]spiro[1,3-dihydroquinazoline-4,1'-cyclopentane]-2-one (CID 25117623) is 8-chloro-5-[2-(2H-tetrazol-5-yl)phenoxy]spiro[1,3-dihydroquinazoline-4,1'-cyclopentane]-2-one.
What is the SMILES notation for 8-chloro-5-[2-(2H-tetrazol-5-yl)phenoxy]spiro[1,3-dihydroquinazoline-4,1'-cyclopentane]-2-one?
The canonical SMILES for 8-chloro-5-[2-(2H-tetrazol-5-yl)phenoxy]spiro[1,3-dihydroquinazoline-4,1'-cyclopentane]-2-one is O=C1Nc2c(Cl)ccc(Oc3ccccc3-c3nn[nH]n3)c2C2(CCCC2)N1.
What is the InChIKey of 8-chloro-5-[2-(2H-tetrazol-5-yl)phenoxy]spiro[1,3-dihydroquinazoline-4,1'-cyclopentane]-2-one?
The InChIKey is YXIJYXORYZXWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O2/c20-12-7-8-14(15-16(12)21-18(27)22-19(15)9-3-4-10-19)28-13-6-2-1-5-11(13)17-23-25-26-24-17/h1-2,5-8H,3-4,9-10H2,(H2,21,22,27)(H,23,24,25,26).
What are the key properties of 8-chloro-5-[2-(2H-tetrazol-5-yl)phenoxy]spiro[1,3-dihydroquinazoline-4,1'-cyclopentane]-2-one?
8-chloro-5-[2-(2H-tetrazol-5-yl)phenoxy]spiro[1,3-dihydroquinazoline-4,1'-cyclopentane]-2-one has a molecular weight of 396.84 g/mol, XLogP of 4.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-[2-(2H-tetrazol-5-yl)phenoxy]spiro[1,3-dihydroquinazoline-4,1'-cyclopentane]-2-one is sourced from PubChem (CID 25117623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).