(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one

C25H19N3O4 — CID 39997338

IUPAC(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2cc3ccccc3[nH]c2=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H19N3O4/c29-24-18(12-16-5-1-3-7-19(16)27-24)23-26-20-8-4-2-6-17(20)25(30)28(23)13-15-9-10-21-22(11-15)32-14-31-21/h1-12,23,26H,13-14H2,(H,27,29)/t23-/m0/s1
InChIKeyANTRVRBCKHFTIH-QHCPKHFHSA-N
MW425.44 g/mol
LogP4.02
Rot. Bonds3

About (2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one

(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one (PubChem CID 39997338) has the molecular formula C25H19N3O4 and a molecular weight of 425.44 g/mol. Its IUPAC name is (2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one
PubChem CID39997338
Molecular FormulaC25H19N3O4
Molecular Weight425.44 g/mol
Exact Mass425.14
IUPAC Name(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2cc3ccccc3[nH]c2=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H19N3O4/c29-24-18(12-16-5-1-3-7-19(16)27-24)23-26-20-8-4-2-6-17(20)25(30)28(23)13-15-9-10-21-22(11-15)32-14-31-21/h1-12,23,26H,13-14H2,(H,27,29)/t23-/m0/s1
InChIKeyANTRVRBCKHFTIH-QHCPKHFHSA-N
XLogP4.02
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-ynoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007821
(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007818
3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one
CID 55355501
(2S)-2-(2-oxo-1H-quinolin-3-yl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 35753156
(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007805
3-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one
CID 60525788
(2R)-3-benzyl-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
CID 9011817
2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide
CID 40972413
(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)benzo[de]isoquinoline-1,3-dione
CID 2853218
3-benzyl-2-(2-chloroquinolin-3-yl)-1,2-dihydroquinazolin-4-one
CID 5134297
3-[2-(1,3-benzodioxol-5-yl)ethylamino]-1H-quinolin-2-one
CID 118001778

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one (CID 39997338) is (2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@H](c2cc3ccccc3[nH]c2=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one?
The InChIKey is ANTRVRBCKHFTIH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H19N3O4/c29-24-18(12-16-5-1-3-7-19(16)27-24)23-26-20-8-4-2-6-17(20)25(30)28(23)13-15-9-10-21-22(11-15)32-14-31-21/h1-12,23,26H,13-14H2,(H,27,29)/t23-/m0/s1.
What are the key properties of (2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one?
(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one has a molecular weight of 425.44 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 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-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 39997338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).