(2S)-3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one

C24H21N5O5 — CID 1367226

IUPAC(2S)-3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C24H21N5O5/c1-33-22-9-8-16(11-17(22)13-27-14-18(12-25-27)29(31)32)23-26-21-7-3-2-6-20(21)24(30)28(23)15-19-5-4-10-34-19/h2-12,14,23,26H,13,15H2,1H3/t23-/m0/s1
InChIKeyOKWXLWDRYUNJFP-QHCPKHFHSA-N
MW459.46 g/mol
LogP4.21
Rot. Bonds7

About (2S)-3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one

(2S)-3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 1367226) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is (2S)-3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one
PubChem CID1367226
Molecular FormulaC24H21N5O5
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC Name(2S)-3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C24H21N5O5/c1-33-22-9-8-16(11-17(22)13-27-14-18(12-25-27)29(31)32)23-26-21-7-3-2-6-20(21)24(30)28(23)15-19-5-4-10-34-19/h2-12,14,23,26H,13,15H2,1H3/t23-/m0/s1
InChIKeyOKWXLWDRYUNJFP-QHCPKHFHSA-N
XLogP4.21
TPSA115.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one
CID 2888463
(2S)-3-benzyl-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one
CID 1131653
3-(2-fluorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one
CID 3359708
(2R)-3-(4-chlorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one
CID 40785180
3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one
CID 4594094
2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 5348626
(2R)-2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 2269761
(2S)-2-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 1011888
2-[3-[(2,6-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 50897794
2-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 54777616
(2R)-3-(furan-2-ylmethyl)-2-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 41119695
(2S)-2-(3-ethoxy-4-hydroxyphenyl)-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 1212587

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one (CID 1367226) is (2S)-3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one is COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of (2S)-3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is OKWXLWDRYUNJFP-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21N5O5/c1-33-22-9-8-16(11-17(22)13-27-14-18(12-25-27)29(31)32)23-26-21-7-3-2-6-20(21)24(30)28(23)15-19-5-4-10-34-19/h2-12,14,23,26H,13,15H2,1H3/t23-/m0/s1.
What are the key properties of (2S)-3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one?
(2S)-3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 459.46 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 1367226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).