7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one

C27H28N2O3 — CID 137010120

IUPAC7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one
SMILESCC1C2CCc3c(nc(-c4ccccc4)[nH]c3=O)C2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C27H28N2O3/c1-18-22-13-12-21-23(28-24(29-25(21)30)19-8-4-2-5-9-19)26(22,20-10-6-3-7-11-20)14-15-27(18)31-16-17-32-27/h2-11,18,22H,12-17H2,1H3,(H,28,29,30)
InChIKeyAAAVIIWZQDECJW-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.46
Rot. Bonds2

About 7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one

7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one (PubChem CID 137010120) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one.

Molecular Properties

Compound Name7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one
PubChem CID137010120
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one
SMILESCC1C2CCc3c(nc(-c4ccccc4)[nH]c3=O)C2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C27H28N2O3/c1-18-22-13-12-21-23(28-24(29-25(21)30)19-8-4-2-5-9-19)26(22,20-10-6-3-7-11-20)14-15-27(18)31-16-17-32-27/h2-11,18,22H,12-17H2,1H3,(H,28,29,30)
InChIKeyAAAVIIWZQDECJW-UHFFFAOYSA-N
XLogP4.46
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one?
The IUPAC name of 7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one (CID 137010120) is 7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one.
What is the SMILES notation for 7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one?
The canonical SMILES for 7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one is CC1C2CCc3c(nc(-c4ccccc4)[nH]c3=O)C2(c2ccccc2)CCC12OCCO2.
What is the InChIKey of 7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one?
The InChIKey is AAAVIIWZQDECJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-18-22-13-12-21-23(28-24(29-25(21)30)19-8-4-2-5-9-19)26(22,20-10-6-3-7-11-20)14-15-27(18)31-16-17-32-27/h2-11,18,22H,12-17H2,1H3,(H,28,29,30).
What are the key properties of 7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one?
7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one has a molecular weight of 428.53 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one is sourced from PubChem (CID 137010120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).