17-(3-chlorophenyl)-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C23H18ClN5O2 — CID 3737187

IUPAC17-(3-chlorophenyl)-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESO=c1c2c3nc4ccccc4nc3n(-c3cccc(Cl)c3)c2ncn1CC1CCCO1
InChIInChI=1S/C23H18ClN5O2/c24-14-5-3-6-15(11-14)29-21-19(20-22(29)27-18-9-2-1-8-17(18)26-20)23(30)28(13-25-21)12-16-7-4-10-31-16/h1-3,5-6,8-9,11,13,16H,4,7,10,12H2
InChIKeySKOGNMJGRVTLRK-UHFFFAOYSA-N
MW431.88 g/mol
LogP4.12
Rot. Bonds3

About 17-(3-chlorophenyl)-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

17-(3-chlorophenyl)-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 3737187) has the molecular formula C23H18ClN5O2 and a molecular weight of 431.88 g/mol. Its IUPAC name is 17-(3-chlorophenyl)-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

Compound Name17-(3-chlorophenyl)-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
PubChem CID3737187
Molecular FormulaC23H18ClN5O2
Molecular Weight431.88 g/mol
Exact Mass431.11
IUPAC Name17-(3-chlorophenyl)-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESO=c1c2c3nc4ccccc4nc3n(-c3cccc(Cl)c3)c2ncn1CC1CCCO1
InChIInChI=1S/C23H18ClN5O2/c24-14-5-3-6-15(11-14)29-21-19(20-22(29)27-18-9-2-1-8-17(18)26-20)23(30)28(13-25-21)12-16-7-4-10-31-16/h1-3,5-6,8-9,11,13,16H,4,7,10,12H2
InChIKeySKOGNMJGRVTLRK-UHFFFAOYSA-N
XLogP4.12
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 17-(3-chlorophenyl)-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one with MolForge

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Related Compounds

17-(1,3-benzodioxol-5-yl)-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 3461649
17-cyclopentyl-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 2991580
17-(5-chloro-2-methylphenyl)-14-methyl-13-[[(2S)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 41079946
17-(4-chloro-3-nitrophenyl)-14-methyl-13-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 40589210
13-hexyl-17-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 2020418
17-(3-acetylphenyl)-14-ethyl-13-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 40589226
17-(3-chloro-4-methylphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 3731620
13-heptyl-17-(3-methylphenyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 2008339
17-(4-butylphenyl)-14-ethyl-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 22695799
3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061091
17-(3-chloro-4-methoxyphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 3816422
7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990310

Frequently Asked Questions

What is the IUPAC name of 17-(3-chlorophenyl)-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The IUPAC name of 17-(3-chlorophenyl)-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 3737187) is 17-(3-chlorophenyl)-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.
What is the SMILES notation for 17-(3-chlorophenyl)-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The canonical SMILES for 17-(3-chlorophenyl)-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is O=c1c2c3nc4ccccc4nc3n(-c3cccc(Cl)c3)c2ncn1CC1CCCO1.
What is the InChIKey of 17-(3-chlorophenyl)-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The InChIKey is SKOGNMJGRVTLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O2/c24-14-5-3-6-15(11-14)29-21-19(20-22(29)27-18-9-2-1-8-17(18)26-20)23(30)28(13-25-21)12-16-7-4-10-31-16/h1-3,5-6,8-9,11,13,16H,4,7,10,12H2.
What are the key properties of 17-(3-chlorophenyl)-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
17-(3-chlorophenyl)-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 431.88 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3-chlorophenyl)-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 3737187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).