4-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

C28H28FN5O2 — CID 42719605

IUPAC4-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESCC(c1nc2ccccc2c(=O)n1Cc1ccccc1)N1CCN(C(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C28H28FN5O2/c1-20(32-15-17-33(18-16-32)28(36)31-25-14-8-6-12-23(25)29)26-30-24-13-7-5-11-22(24)27(35)34(26)19-21-9-3-2-4-10-21/h2-14,20H,15-19H2,1H3,(H,31,36)
InChIKeyMHMVJARRJAGLCL-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.49
Rot. Bonds5

About 4-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

4-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 42719605) has the molecular formula C28H28FN5O2 and a molecular weight of 485.56 g/mol. Its IUPAC name is 4-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
PubChem CID42719605
Molecular FormulaC28H28FN5O2
Molecular Weight485.56 g/mol
Exact Mass485.22
IUPAC Name4-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESCC(c1nc2ccccc2c(=O)n1Cc1ccccc1)N1CCN(C(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C28H28FN5O2/c1-20(32-15-17-33(18-16-32)28(36)31-25-14-8-6-12-23(25)29)26-30-24-13-7-5-11-22(24)27(35)34(26)19-21-9-3-2-4-10-21/h2-14,20H,15-19H2,1H3,(H,31,36)
InChIKeyMHMVJARRJAGLCL-UHFFFAOYSA-N
XLogP4.49
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dichlorophenyl)-4-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]piperazine-1-carboxamide
CID 42714391
N-(4-bromophenyl)-4-[1-(4-oxo-3-propylquinazolin-2-yl)ethyl]piperazine-1-carboxamide
CID 42714297
2-[1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-3-ethylquinazolin-4-one
CID 42717155
4-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42714334
4-(4-ethyl-3-oxoquinoxalin-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 53070095
N-(2-bromophenyl)-4-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]piperazine-1-carboxamide
CID 3550129
4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 42714240
3-benzyl-2-[(1R)-1-(ethylamino)ethyl]quinazolin-4-one
CID 769316
3-ethyl-2-[1-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]ethyl]quinazolin-4-one
CID 42717162
N-(2-fluorophenyl)-4-[(2R)-1-methoxypropan-2-yl]piperazine-1-carboxamide
CID 95151911
3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one
CID 769323
3-benzyl-2-[1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714912

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (CID 42719605) is 4-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is CC(c1nc2ccccc2c(=O)n1Cc1ccccc1)N1CCN(C(=O)Nc2ccccc2F)CC1.
What is the InChIKey of 4-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is MHMVJARRJAGLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O2/c1-20(32-15-17-33(18-16-32)28(36)31-25-14-8-6-12-23(25)29)26-30-24-13-7-5-11-22(24)27(35)34(26)19-21-9-3-2-4-10-21/h2-14,20H,15-19H2,1H3,(H,31,36).
What are the key properties of 4-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
4-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 485.56 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42719605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).