benzyl N-[3-[3-(2-fluorophenoxy)propyl]-4-oxoquinazolin-6-yl]carbamate

C25H22FN3O4 — CID 46208552

IUPACbenzyl N-[3-[3-(2-fluorophenoxy)propyl]-4-oxoquinazolin-6-yl]carbamate
SMILESO=C(Nc1ccc2ncn(CCCOc3ccccc3F)c(=O)c2c1)OCc1ccccc1
InChIInChI=1S/C25H22FN3O4/c26-21-9-4-5-10-23(21)32-14-6-13-29-17-27-22-12-11-19(15-20(22)24(29)30)28-25(31)33-16-18-7-2-1-3-8-18/h1-5,7-12,15,17H,6,13-14,16H2,(H,28,31)
InChIKeyVSTIRTAQKJYNEU-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.75
Rot. Bonds8

About benzyl N-[3-[3-(2-fluorophenoxy)propyl]-4-oxoquinazolin-6-yl]carbamate

benzyl N-[3-[3-(2-fluorophenoxy)propyl]-4-oxoquinazolin-6-yl]carbamate (PubChem CID 46208552) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is benzyl N-[3-[3-(2-fluorophenoxy)propyl]-4-oxoquinazolin-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[3-(2-fluorophenoxy)propyl]-4-oxoquinazolin-6-yl]carbamate
PubChem CID46208552
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Namebenzyl N-[3-[3-(2-fluorophenoxy)propyl]-4-oxoquinazolin-6-yl]carbamate
SMILESO=C(Nc1ccc2ncn(CCCOc3ccccc3F)c(=O)c2c1)OCc1ccccc1
InChIInChI=1S/C25H22FN3O4/c26-21-9-4-5-10-23(21)32-14-6-13-29-17-27-22-12-11-19(15-20(22)24(29)30)28-25(31)33-16-18-7-2-1-3-8-18/h1-5,7-12,15,17H,6,13-14,16H2,(H,28,31)
InChIKeyVSTIRTAQKJYNEU-UHFFFAOYSA-N
XLogP4.75
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[3-[3-(2-fluorophenoxy)propyl]-4-oxoquinazolin-6-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-oxo-3-[3-[2-(trifluoromethyl)phenoxy]propyl]quinazolin-6-yl]carbamic acid
CID 67376888
N-[3-[3-(2-fluorophenoxy)propyl]-4-oxoquinazolin-7-yl]-2-hydroxyacetamide
CID 67361570
benzyl N-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-7-yl]carbamate
CID 25157579
1-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-phenylurea
CID 162429400
benzyl N-[2-[5-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)pentoxy]propan-2-yl]carbamate
CID 170387977
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-phenylmethoxyacetamide
CID 47023949
N-(3-benzyl-4-oxoquinazolin-6-yl)-2-hydroxyacetamide
CID 25155077
1-(3-chloro-4-fluorophenyl)-3-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]urea
CID 162429270
1-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-(3-methoxyphenyl)urea
CID 162429378
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
3-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-(2-phenylethoxy)phenyl]propanamide
CID 55675001
benzyl N-[3-(4-fluorophenyl)-4-propoxyphenyl]carbamate
CID 134391717

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[3-(2-fluorophenoxy)propyl]-4-oxoquinazolin-6-yl]carbamate?
The IUPAC name of benzyl N-[3-[3-(2-fluorophenoxy)propyl]-4-oxoquinazolin-6-yl]carbamate (CID 46208552) is benzyl N-[3-[3-(2-fluorophenoxy)propyl]-4-oxoquinazolin-6-yl]carbamate.
What is the SMILES notation for benzyl N-[3-[3-(2-fluorophenoxy)propyl]-4-oxoquinazolin-6-yl]carbamate?
The canonical SMILES for benzyl N-[3-[3-(2-fluorophenoxy)propyl]-4-oxoquinazolin-6-yl]carbamate is O=C(Nc1ccc2ncn(CCCOc3ccccc3F)c(=O)c2c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[3-(2-fluorophenoxy)propyl]-4-oxoquinazolin-6-yl]carbamate?
The InChIKey is VSTIRTAQKJYNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4/c26-21-9-4-5-10-23(21)32-14-6-13-29-17-27-22-12-11-19(15-20(22)24(29)30)28-25(31)33-16-18-7-2-1-3-8-18/h1-5,7-12,15,17H,6,13-14,16H2,(H,28,31).
What are the key properties of benzyl N-[3-[3-(2-fluorophenoxy)propyl]-4-oxoquinazolin-6-yl]carbamate?
benzyl N-[3-[3-(2-fluorophenoxy)propyl]-4-oxoquinazolin-6-yl]carbamate has a molecular weight of 447.47 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[3-(2-fluorophenoxy)propyl]-4-oxoquinazolin-6-yl]carbamate is sourced from PubChem (CID 46208552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).