3-[azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methylchromen-4-one

C23H29N5O2 — CID 3887184

IUPAC3-[azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(C(c3nnnn3C3CCCC3)N3CCCCCC3)c(=O)c2c1
InChIInChI=1S/C23H29N5O2/c1-16-10-11-20-18(14-16)22(29)19(15-30-20)21(27-12-6-2-3-7-13-27)23-24-25-26-28(23)17-8-4-5-9-17/h10-11,14-15,17,21H,2-9,12-13H2,1H3
InChIKeyYPHUCDSMTTVQOM-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.17
Rot. Bonds4

About 3-[azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methylchromen-4-one

3-[azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methylchromen-4-one (PubChem CID 3887184) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-[azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methylchromen-4-one.

Molecular Properties

Compound Name3-[azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methylchromen-4-one
PubChem CID3887184
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name3-[azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(C(c3nnnn3C3CCCC3)N3CCCCCC3)c(=O)c2c1
InChIInChI=1S/C23H29N5O2/c1-16-10-11-20-18(14-16)22(29)19(15-30-20)21(27-12-6-2-3-7-13-27)23-24-25-26-28(23)17-8-4-5-9-17/h10-11,14-15,17,21H,2-9,12-13H2,1H3
InChIKeyYPHUCDSMTTVQOM-UHFFFAOYSA-N
XLogP4.17
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methylchromen-4-one
CID 655580
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methylchromen-4-one
CID 1431099
3-[(R)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 1144838
3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144792
3-[(R)-azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144858
6-chloro-3-[(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]chromen-4-one
CID 3192149
3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 1144770
1-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidine
CID 1433524
3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1148810
3-[(R)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 1144847
3-[(1-cyclohexyltetrazol-5-yl)-morpholin-4-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 3175142
3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3175368

Frequently Asked Questions

What is the IUPAC name of 3-[azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methylchromen-4-one?
The IUPAC name of 3-[azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methylchromen-4-one (CID 3887184) is 3-[azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methylchromen-4-one.
What is the SMILES notation for 3-[azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methylchromen-4-one?
The canonical SMILES for 3-[azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methylchromen-4-one is Cc1ccc2occ(C(c3nnnn3C3CCCC3)N3CCCCCC3)c(=O)c2c1.
What is the InChIKey of 3-[azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methylchromen-4-one?
The InChIKey is YPHUCDSMTTVQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-16-10-11-20-18(14-16)22(29)19(15-30-20)21(27-12-6-2-3-7-13-27)23-24-25-26-28(23)17-8-4-5-9-17/h10-11,14-15,17,21H,2-9,12-13H2,1H3.
What are the key properties of 3-[azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methylchromen-4-one?
3-[azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methylchromen-4-one has a molecular weight of 407.52 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methylchromen-4-one is sourced from PubChem (CID 3887184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).