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

C24H22FN5O — CID 53301955

IUPAC12-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
SMILESO=c1c2c(n3nnnc3n1Cc1ccccc1)-c1cc(F)ccc1CC21CCCCC1
InChIInChI=1S/C24H22FN5O/c25-18-10-9-17-14-24(11-5-2-6-12-24)20-21(19(17)13-18)30-23(26-27-28-30)29(22(20)31)15-16-7-3-1-4-8-16/h1,3-4,7-10,13H,2,5-6,11-12,14-15H2
InChIKeyIMEBVNXFFZOWQK-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.90
Rot. Bonds2

About 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

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 (PubChem CID 53301955) has the molecular formula C24H22FN5O and a molecular weight of 415.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID53301955
Molecular FormulaC24H22FN5O
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC Name12-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
SMILESO=c1c2c(n3nnnc3n1Cc1ccccc1)-c1cc(F)ccc1CC21CCCCC1
InChIInChI=1S/C24H22FN5O/c25-18-10-9-17-14-24(11-5-2-6-12-24)20-21(19(17)13-18)30-23(26-27-28-30)29(22(20)31)15-16-7-3-1-4-8-16/h1,3-4,7-10,13H,2,5-6,11-12,14-15H2
InChIKeyIMEBVNXFFZOWQK-UHFFFAOYSA-N
XLogP3.90
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
3-benzyl-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 2861831
1-benzyl-3-(furan-2-ylmethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-dione
CID 139074486
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
3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 2862958
N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide
CID 5221655
4-benzyl-2-prop-2-ynylsulfanylspiro[6H-benzo[f]quinoxaline-5,1'-cyclopentane]-3-one
CID 23853342
3-[(4-methoxyphenyl)methyl]-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 5125777
2-benzylsulfanyl-9-methylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135522146
2-phenylspiro[1,5-dihydrobenzo[g]indazole-4,1'-cyclohexane]-3-one
CID 910003
2-[(3-fluorophenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 11507200

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2c(n3nnnc3n1Cc1ccccc1)-c1cc(F)ccc1CC21CCCCC1.
What is the InChIKey of 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?
The InChIKey is IMEBVNXFFZOWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O/c25-18-10-9-17-14-24(11-5-2-6-12-24)20-21(19(17)13-18)30-23(26-27-28-30)29(22(20)31)15-16-7-3-1-4-8-16/h1,3-4,7-10,13H,2,5-6,11-12,14-15H2.
What are the key properties of 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?
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 has a molecular weight of 415.47 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53301955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).