1-benzyl-3-(furan-2-ylmethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-dione

C29H28N2O3 — CID 139074486

IUPAC1-benzyl-3-(furan-2-ylmethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-dione
SMILESO=c1c2c(n(Cc3ccccc3)c(=O)n1Cc1ccco1)-c1ccccc1CC21CCCCC1
InChIInChI=1S/C29H28N2O3/c32-27-25-26(24-14-6-5-12-22(24)18-29(25)15-7-2-8-16-29)30(19-21-10-3-1-4-11-21)28(33)31(27)20-23-13-9-17-34-23/h1,3-6,9-14,17H,2,7-8,15-16,18-20H2
InChIKeyJPEGEGGCGHBGAN-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.12
Rot. Bonds4

About 1-benzyl-3-(furan-2-ylmethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-dione

1-benzyl-3-(furan-2-ylmethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-dione (PubChem CID 139074486) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 1-benzyl-3-(furan-2-ylmethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-(furan-2-ylmethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-dione
PubChem CID139074486
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name1-benzyl-3-(furan-2-ylmethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-dione
SMILESO=c1c2c(n(Cc3ccccc3)c(=O)n1Cc1ccco1)-c1ccccc1CC21CCCCC1
InChIInChI=1S/C29H28N2O3/c32-27-25-26(24-14-6-5-12-22(24)18-29(25)15-7-2-8-16-29)30(19-21-10-3-1-4-11-21)28(33)31(27)20-23-13-9-17-34-23/h1,3-6,9-14,17H,2,7-8,15-16,18-20H2
InChIKeyJPEGEGGCGHBGAN-UHFFFAOYSA-N
XLogP5.12
TPSA57.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-3-(furan-2-ylmethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-dione 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
3-benzyl-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 2861831
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-(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
2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide
CID 2068892
3-[(4-methoxyphenyl)methyl]-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 5125777
2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 135403422
1'-benzylspiro[3H-indene-2,4'-piperidine]-1-one
CID 10613541
S-[[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]methyl] 4-chlorobenzenecarbothioate
CID 23822547
1-[(3-chlorophenyl)methyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 6486152
2-(furan-2-ylmethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
CID 51049324

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(furan-2-ylmethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-dione?
The IUPAC name of 1-benzyl-3-(furan-2-ylmethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-dione (CID 139074486) is 1-benzyl-3-(furan-2-ylmethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-dione.
What is the SMILES notation for 1-benzyl-3-(furan-2-ylmethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-dione?
The canonical SMILES for 1-benzyl-3-(furan-2-ylmethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-dione is O=c1c2c(n(Cc3ccccc3)c(=O)n1Cc1ccco1)-c1ccccc1CC21CCCCC1.
What is the InChIKey of 1-benzyl-3-(furan-2-ylmethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-dione?
The InChIKey is JPEGEGGCGHBGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c32-27-25-26(24-14-6-5-12-22(24)18-29(25)15-7-2-8-16-29)30(19-21-10-3-1-4-11-21)28(33)31(27)20-23-13-9-17-34-23/h1,3-6,9-14,17H,2,7-8,15-16,18-20H2.
What are the key properties of 1-benzyl-3-(furan-2-ylmethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-dione?
1-benzyl-3-(furan-2-ylmethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-dione has a molecular weight of 452.55 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(furan-2-ylmethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-dione is sourced from PubChem (CID 139074486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).