12-benzylspiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-11-one

C23H21N5O — CID 650929

IUPAC12-benzylspiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-11-one
SMILESO=c1c2c(n3nnnc3n1Cc1ccccc1)-c1ccccc1CC21CCCC1
InChIInChI=1S/C23H21N5O/c29-21-19-20(18-11-5-4-10-17(18)14-23(19)12-6-7-13-23)28-22(24-25-26-28)27(21)15-16-8-2-1-3-9-16/h1-5,8-11H,6-7,12-15H2
InChIKeySTEPKYNRQJONAV-UHFFFAOYSA-N
MW383.46 g/mol
LogP3.37
Rot. Bonds2

About 12-benzylspiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-11-one

12-benzylspiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-11-one (PubChem CID 650929) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 12-benzylspiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-11-one.

Molecular Properties

Compound Name12-benzylspiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-11-one
PubChem CID650929
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name12-benzylspiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-11-one
SMILESO=c1c2c(n3nnnc3n1Cc1ccccc1)-c1ccccc1CC21CCCC1
InChIInChI=1S/C23H21N5O/c29-21-19-20(18-11-5-4-10-17(18)14-23(19)12-6-7-13-23)28-22(24-25-26-28)27(21)15-16-8-2-1-3-9-16/h1-5,8-11H,6-7,12-15H2
InChIKeySTEPKYNRQJONAV-UHFFFAOYSA-N
XLogP3.37
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-benzylspiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-11-one with MolForge

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Related Compounds

12-benzyl-4-fluorospiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,15-hexaene-9,1'-cyclohexane]-11-one
CID 53301955
12-benzyl-4-methylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,15-hexaene-9,1'-cyclohexane]-11-one
CID 53301980
1-benzyl-3-(furan-2-ylmethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-dione
CID 139074486
3-benzyl-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 2861831
3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 2862958
12-phenylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-11-one
CID 1070552
16-benzylspiro[12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,13,16-heptaene-9,1'-cyclohexane]
CID 1115490
N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide
CID 5221655
2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 135403422
4-benzyl-2-prop-2-ynylsulfanylspiro[6H-benzo[f]quinoxaline-5,1'-cyclopentane]-3-one
CID 23853342
12-benzyl-9-ethyl-9-methyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one
CID 3763694
2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide
CID 1126088

Frequently Asked Questions

What is the IUPAC name of 12-benzylspiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-11-one?
The IUPAC name of 12-benzylspiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-11-one (CID 650929) is 12-benzylspiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-11-one.
What is the SMILES notation for 12-benzylspiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-11-one?
The canonical SMILES for 12-benzylspiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-11-one is O=c1c2c(n3nnnc3n1Cc1ccccc1)-c1ccccc1CC21CCCC1.
What is the InChIKey of 12-benzylspiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-11-one?
The InChIKey is STEPKYNRQJONAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c29-21-19-20(18-11-5-4-10-17(18)14-23(19)12-6-7-13-23)28-22(24-25-26-28)27(21)15-16-8-2-1-3-9-16/h1-5,8-11H,6-7,12-15H2.
What are the key properties of 12-benzylspiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-11-one?
12-benzylspiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-11-one has a molecular weight of 383.46 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzylspiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-11-one is sourced from PubChem (CID 650929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).