benzyl N-[2-[5-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)pentoxy]propan-2-yl]carbamate

C24H27BrFN3O4 — CID 170387977

IUPACbenzyl N-[2-[5-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)pentoxy]propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)OCCCCCn1cnc2cc(Br)c(F)cc2c1=O
InChIInChI=1S/C24H27BrFN3O4/c1-24(2,28-23(31)32-15-17-9-5-3-6-10-17)33-12-8-4-7-11-29-16-27-21-14-19(25)20(26)13-18(21)22(29)30/h3,5-6,9-10,13-14,16H,4,7-8,11-12,15H2,1-2H3,(H,28,31)
InChIKeyICWFDHIHPVPVRP-UHFFFAOYSA-N
MW520.40 g/mol
LogP5.15
Rot. Bonds10

About benzyl N-[2-[5-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)pentoxy]propan-2-yl]carbamate

benzyl N-[2-[5-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)pentoxy]propan-2-yl]carbamate (PubChem CID 170387977) has the molecular formula C24H27BrFN3O4 and a molecular weight of 520.40 g/mol. Its IUPAC name is benzyl N-[2-[5-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)pentoxy]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[5-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)pentoxy]propan-2-yl]carbamate
PubChem CID170387977
Molecular FormulaC24H27BrFN3O4
Molecular Weight520.40 g/mol
Exact Mass519.12
IUPAC Namebenzyl N-[2-[5-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)pentoxy]propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)OCCCCCn1cnc2cc(Br)c(F)cc2c1=O
InChIInChI=1S/C24H27BrFN3O4/c1-24(2,28-23(31)32-15-17-9-5-3-6-10-17)33-12-8-4-7-11-29-16-27-21-14-19(25)20(26)13-18(21)22(29)30/h3,5-6,9-10,13-14,16H,4,7-8,11-12,15H2,1-2H3,(H,28,31)
InChIKeyICWFDHIHPVPVRP-UHFFFAOYSA-N
XLogP5.15
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.40
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-[3-(2-fluorophenoxy)propyl]-4-oxoquinazolin-6-yl]carbamate
CID 46208552
(2R)-4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylbutanoic acid
CID 129217770
5-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)pentyl (2S,3R)-2-amino-3-hydroxybutanoate
CID 154701146
benzyl N-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-7-yl]carbamate
CID 25157579
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-phenylmethoxyacetamide
CID 47023949
N-[3-[3-(2-fluorophenoxy)propyl]-4-oxoquinazolin-7-yl]-2-hydroxyacetamide
CID 67361570
7-bromo-3-(2-phenylethyl)quinazolin-4-one
CID 79035663
7-amino-3-benzyl-6-bromoquinazolin-4-one
CID 102442740
3-(5-aminopentyl)quinazolin-4-one
CID 54965918
7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one
CID 169118331
3-[4-(4-bromo-2-methylphenoxy)butyl]quinazolin-4-one
CID 2299969
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 55522180

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[5-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)pentoxy]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[2-[5-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)pentoxy]propan-2-yl]carbamate (CID 170387977) is benzyl N-[2-[5-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)pentoxy]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[2-[5-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)pentoxy]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[2-[5-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)pentoxy]propan-2-yl]carbamate is CC(C)(NC(=O)OCc1ccccc1)OCCCCCn1cnc2cc(Br)c(F)cc2c1=O.
What is the InChIKey of benzyl N-[2-[5-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)pentoxy]propan-2-yl]carbamate?
The InChIKey is ICWFDHIHPVPVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrFN3O4/c1-24(2,28-23(31)32-15-17-9-5-3-6-10-17)33-12-8-4-7-11-29-16-27-21-14-19(25)20(26)13-18(21)22(29)30/h3,5-6,9-10,13-14,16H,4,7-8,11-12,15H2,1-2H3,(H,28,31).
What are the key properties of benzyl N-[2-[5-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)pentoxy]propan-2-yl]carbamate?
benzyl N-[2-[5-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)pentoxy]propan-2-yl]carbamate has a molecular weight of 520.40 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[5-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)pentoxy]propan-2-yl]carbamate is sourced from PubChem (CID 170387977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).