(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-ynoxyphenyl)-1,2-dihydroquinazolin-4-one

C25H20N2O4 — CID 9007821

IUPAC(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-ynoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESC#CCOc1ccccc1[C@H]1Nc2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H20N2O4/c1-2-13-29-21-10-6-4-8-19(21)24-26-20-9-5-3-7-18(20)25(28)27(24)15-17-11-12-22-23(14-17)31-16-30-22/h1,3-12,14,24,26H,13,15-16H2/t24-/m0/s1
InChIKeyXLUSMPPRNLZLNZ-DEOSSOPVSA-N
MW412.45 g/mol
LogP4.19
Rot. Bonds5

About (2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-ynoxyphenyl)-1,2-dihydroquinazolin-4-one

(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-ynoxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 9007821) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is (2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-ynoxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-ynoxyphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID9007821
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-ynoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESC#CCOc1ccccc1[C@H]1Nc2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H20N2O4/c1-2-13-29-21-10-6-4-8-19(21)24-26-20-9-5-3-7-18(20)25(28)27(24)15-17-11-12-22-23(14-17)31-16-30-22/h1,3-12,14,24,26H,13,15-16H2/t24-/m0/s1
InChIKeyXLUSMPPRNLZLNZ-DEOSSOPVSA-N
XLogP4.19
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007818
(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one
CID 39997338
3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one
CID 55355501
(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007805
2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide
CID 40972413
(2R)-3-benzyl-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
CID 9011817
3-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one
CID 60525788
2-[2-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
CID 17435535
3-benzyl-2-[2-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54780305
(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,2-dihydroquinazolin-4-one
CID 41218868
2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyanilino)-3H-isoindol-1-one
CID 20854952
(2R)-2-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1302513

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-ynoxyphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-ynoxyphenyl)-1,2-dihydroquinazolin-4-one (CID 9007821) is (2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-ynoxyphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-ynoxyphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-ynoxyphenyl)-1,2-dihydroquinazolin-4-one is C#CCOc1ccccc1[C@H]1Nc2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-ynoxyphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is XLUSMPPRNLZLNZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-2-13-29-21-10-6-4-8-19(21)24-26-20-9-5-3-7-18(20)25(28)27(24)15-17-11-12-22-23(14-17)31-16-30-22/h1,3-12,14,24,26H,13,15-16H2/t24-/m0/s1.
What are the key properties of (2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-ynoxyphenyl)-1,2-dihydroquinazolin-4-one?
(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-ynoxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 412.45 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-ynoxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9007821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).