10-(3-chloro-4-nitrophenoxy)-5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline

C23H23ClN4O6 — CID 146403790

IUPAC10-(3-chloro-4-nitrophenoxy)-5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline
SMILESO=[N+]([O-])c1ccc(Oc2ncnc3cc(OCCCN4CCCC4)c4c(c23)OCCO4)cc1Cl
InChIInChI=1S/C23H23ClN4O6/c24-16-12-15(4-5-18(16)28(29)30)34-23-20-17(25-14-26-23)13-19(21-22(20)33-11-10-32-21)31-9-3-8-27-6-1-2-7-27/h4-5,12-14H,1-3,6-11H2
InChIKeyZCYFIOIDSYSUCN-UHFFFAOYSA-N
MW486.91 g/mol
LogP4.62
Rot. Bonds8

About 10-(3-chloro-4-nitrophenoxy)-5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline

10-(3-chloro-4-nitrophenoxy)-5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline (PubChem CID 146403790) has the molecular formula C23H23ClN4O6 and a molecular weight of 486.91 g/mol. Its IUPAC name is 10-(3-chloro-4-nitrophenoxy)-5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline.

Molecular Properties

Compound Name10-(3-chloro-4-nitrophenoxy)-5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline
PubChem CID146403790
Molecular FormulaC23H23ClN4O6
Molecular Weight486.91 g/mol
Exact Mass486.13
IUPAC Name10-(3-chloro-4-nitrophenoxy)-5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline
SMILESO=[N+]([O-])c1ccc(Oc2ncnc3cc(OCCCN4CCCC4)c4c(c23)OCCO4)cc1Cl
InChIInChI=1S/C23H23ClN4O6/c24-16-12-15(4-5-18(16)28(29)30)34-23-20-17(25-14-26-23)13-19(21-22(20)33-11-10-32-21)31-9-3-8-27-6-1-2-7-27/h4-5,12-14H,1-3,6-11H2
InChIKeyZCYFIOIDSYSUCN-UHFFFAOYSA-N
XLogP4.62
TPSA109.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.91
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-3-methylphenyl)-3-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]propan-2-one
CID 158044793
1-(2-fluoro-5-methylphenyl)-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]propan-2-one
CID 158890659
1-[(4-fluorophenyl)methyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-2-(trifluoromethyl)phenyl]urea
CID 146438740
1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one
CID 158558558
N-(3-chloro-4-fluorophenyl)-5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
CID 127049195
1-(4-chloro-3-methylphenyl)-3-[4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]propan-2-one
CID 159381456
ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 142047773
7-(3-morpholin-4-ylpropoxy)-6-nitroquinazolin-4-amine
CID 141038732
1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea
CID 58738969
4-(3-chloro-4-nitrophenoxy)-6-ethyl-5-fluoropyrimidine
CID 166192494
1-[3-(2-nitro-5-phenylmethoxyphenoxy)propyl]piperidine
CID 174719912
1-[3-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea
CID 146403798

Frequently Asked Questions

What is the IUPAC name of 10-(3-chloro-4-nitrophenoxy)-5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline?
The IUPAC name of 10-(3-chloro-4-nitrophenoxy)-5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline (CID 146403790) is 10-(3-chloro-4-nitrophenoxy)-5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline.
What is the SMILES notation for 10-(3-chloro-4-nitrophenoxy)-5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline?
The canonical SMILES for 10-(3-chloro-4-nitrophenoxy)-5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline is O=[N+]([O-])c1ccc(Oc2ncnc3cc(OCCCN4CCCC4)c4c(c23)OCCO4)cc1Cl.
What is the InChIKey of 10-(3-chloro-4-nitrophenoxy)-5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline?
The InChIKey is ZCYFIOIDSYSUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O6/c24-16-12-15(4-5-18(16)28(29)30)34-23-20-17(25-14-26-23)13-19(21-22(20)33-11-10-32-21)31-9-3-8-27-6-1-2-7-27/h4-5,12-14H,1-3,6-11H2.
What are the key properties of 10-(3-chloro-4-nitrophenoxy)-5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline?
10-(3-chloro-4-nitrophenoxy)-5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline has a molecular weight of 486.91 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-chloro-4-nitrophenoxy)-5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline is sourced from PubChem (CID 146403790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).