(2S)-3-(furan-2-ylmethyl)-2-(4-morpholin-4-yl-3-nitrophenyl)-1,2-dihydroquinazolin-4-one

C23H22N4O5 — CID 40945067

IUPAC(2S)-3-(furan-2-ylmethyl)-2-(4-morpholin-4-yl-3-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)N1Cc1ccco1
InChIInChI=1S/C23H22N4O5/c28-23-18-5-1-2-6-19(18)24-22(26(23)15-17-4-3-11-32-17)16-7-8-20(21(14-16)27(29)30)25-9-12-31-13-10-25/h1-8,11,14,22,24H,9-10,12-13,15H2/t22-/m0/s1
InChIKeyAYGDLQYWDIKNCV-QFIPXVFZSA-N
MW434.45 g/mol
LogP3.79
Rot. Bonds5

About (2S)-3-(furan-2-ylmethyl)-2-(4-morpholin-4-yl-3-nitrophenyl)-1,2-dihydroquinazolin-4-one

(2S)-3-(furan-2-ylmethyl)-2-(4-morpholin-4-yl-3-nitrophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 40945067) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is (2S)-3-(furan-2-ylmethyl)-2-(4-morpholin-4-yl-3-nitrophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-(furan-2-ylmethyl)-2-(4-morpholin-4-yl-3-nitrophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID40945067
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name(2S)-3-(furan-2-ylmethyl)-2-(4-morpholin-4-yl-3-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)N1Cc1ccco1
InChIInChI=1S/C23H22N4O5/c28-23-18-5-1-2-6-19(18)24-22(26(23)15-17-4-3-11-32-17)16-7-8-20(21(14-16)27(29)30)25-9-12-31-13-10-25/h1-8,11,14,22,24H,9-10,12-13,15H2/t22-/m0/s1
InChIKeyAYGDLQYWDIKNCV-QFIPXVFZSA-N
XLogP3.79
TPSA101.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(furan-2-ylmethyl)-2-(4-morpholin-4-yl-3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-(furan-2-ylmethyl)-2-(4-morpholin-4-yl-3-nitrophenyl)-1,2-dihydroquinazolin-4-one (CID 40945067) is (2S)-3-(furan-2-ylmethyl)-2-(4-morpholin-4-yl-3-nitrophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-(furan-2-ylmethyl)-2-(4-morpholin-4-yl-3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-(furan-2-ylmethyl)-2-(4-morpholin-4-yl-3-nitrophenyl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@H](c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)N1Cc1ccco1.
What is the InChIKey of (2S)-3-(furan-2-ylmethyl)-2-(4-morpholin-4-yl-3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is AYGDLQYWDIKNCV-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22N4O5/c28-23-18-5-1-2-6-19(18)24-22(26(23)15-17-4-3-11-32-17)16-7-8-20(21(14-16)27(29)30)25-9-12-31-13-10-25/h1-8,11,14,22,24H,9-10,12-13,15H2/t22-/m0/s1.
What are the key properties of (2S)-3-(furan-2-ylmethyl)-2-(4-morpholin-4-yl-3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
(2S)-3-(furan-2-ylmethyl)-2-(4-morpholin-4-yl-3-nitrophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 434.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(furan-2-ylmethyl)-2-(4-morpholin-4-yl-3-nitrophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 40945067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).