4-[[8-(1H-indazol-5-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-2-methylquinazoline

C30H30N4O2 — CID 90701646

IUPAC4-[[8-(1H-indazol-5-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-2-methylquinazoline
SMILESCOc1ccc2c(CC3CCOc4ccc(-c5ccc6[nH]ncc6c5)cc4CC3C)nc(C)nc2c1
InChIInChI=1S/C30H30N4O2/c1-18-12-23-13-22(21-4-8-27-24(14-21)17-31-34-27)5-9-30(23)36-11-10-20(18)15-28-26-7-6-25(35-3)16-29(26)33-19(2)32-28/h4-9,13-14,16-18,20H,10-12,15H2,1-3H3,(H,31,34)
InChIKeyWXISHFYEURGVMG-UHFFFAOYSA-N
MW478.60 g/mol
LogP6.31
Rot. Bonds4

About 4-[[8-(1H-indazol-5-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-2-methylquinazoline

4-[[8-(1H-indazol-5-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-2-methylquinazoline (PubChem CID 90701646) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 4-[[8-(1H-indazol-5-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-2-methylquinazoline.

Molecular Properties

Compound Name4-[[8-(1H-indazol-5-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-2-methylquinazoline
PubChem CID90701646
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Name4-[[8-(1H-indazol-5-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-2-methylquinazoline
SMILESCOc1ccc2c(CC3CCOc4ccc(-c5ccc6[nH]ncc6c5)cc4CC3C)nc(C)nc2c1
InChIInChI=1S/C30H30N4O2/c1-18-12-23-13-22(21-4-8-27-24(14-21)17-31-34-27)5-9-30(23)36-11-10-20(18)15-28-26-7-6-25(35-3)16-29(26)33-19(2)32-28/h4-9,13-14,16-18,20H,10-12,15H2,1-3H3,(H,31,34)
InChIKeyWXISHFYEURGVMG-UHFFFAOYSA-N
XLogP6.31
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[8-(1H-indazol-5-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-2-methylquinazoline with MolForge

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Launch Full Analysis

Related Compounds

4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-1H-pyrazolo[3,4-d]pyrimidine
CID 123742855
6-ethyl-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinazoline
CID 91576055
1-[4-[4-[(7-methoxy-3,4,5-trimethyl-4H-2-benzazepin-1-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]phenyl]-3-methylurea
CID 123798366
7-(7H-cyclopenta[b]pyridin-3-yl)-4-(7-methoxy-2-methylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586349
2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 135894313
2-methyl-6-[5-methyl-4-[[6-methyl-5-[(2-methylphenyl)methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole
CID 91256833
2-methyl-6-[5-methyl-4-[[6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole
CID 90704749
5-(4-methoxyphenoxy)-1H-indazole
CID 22349444
4-[[5-methyl-8-(2-piperidin-2-yl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline
CID 91221100
7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-4-amine
CID 82605158
N-benzyl-N-methyl-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetamide
CID 123332144
ethane;6-methoxy-1H-indazole
CID 144719676

Frequently Asked Questions

What is the IUPAC name of 4-[[8-(1H-indazol-5-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-2-methylquinazoline?
The IUPAC name of 4-[[8-(1H-indazol-5-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-2-methylquinazoline (CID 90701646) is 4-[[8-(1H-indazol-5-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-2-methylquinazoline.
What is the SMILES notation for 4-[[8-(1H-indazol-5-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-2-methylquinazoline?
The canonical SMILES for 4-[[8-(1H-indazol-5-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-2-methylquinazoline is COc1ccc2c(CC3CCOc4ccc(-c5ccc6[nH]ncc6c5)cc4CC3C)nc(C)nc2c1.
What is the InChIKey of 4-[[8-(1H-indazol-5-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-2-methylquinazoline?
The InChIKey is WXISHFYEURGVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-18-12-23-13-22(21-4-8-27-24(14-21)17-31-34-27)5-9-30(23)36-11-10-20(18)15-28-26-7-6-25(35-3)16-29(26)33-19(2)32-28/h4-9,13-14,16-18,20H,10-12,15H2,1-3H3,(H,31,34).
What are the key properties of 4-[[8-(1H-indazol-5-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-2-methylquinazoline?
4-[[8-(1H-indazol-5-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-2-methylquinazoline has a molecular weight of 478.60 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(1H-indazol-5-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-2-methylquinazoline is sourced from PubChem (CID 90701646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).