N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-fluorobenzamide

C23H20FN5O2 — CID 4542846

IUPACN-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-fluorobenzamide
SMILESCc1cc(C=NNC(=O)c2cccc(F)c2)c(C)n1-n1c(C)nc2ccccc2c1=O
InChIInChI=1S/C23H20FN5O2/c1-14-11-18(13-25-27-22(30)17-7-6-8-19(24)12-17)15(2)28(14)29-16(3)26-21-10-5-4-9-20(21)23(29)31/h4-13H,1-3H3,(H,27,30)
InChIKeyIFAKKHXVVPYKMQ-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.34
Rot. Bonds4

About N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-fluorobenzamide

N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-fluorobenzamide (PubChem CID 4542846) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-fluorobenzamide
PubChem CID4542846
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC NameN-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-fluorobenzamide
SMILESCc1cc(C=NNC(=O)c2cccc(F)c2)c(C)n1-n1c(C)nc2ccccc2c1=O
InChIInChI=1S/C23H20FN5O2/c1-14-11-18(13-25-27-22(30)17-7-6-8-19(24)12-17)15(2)28(14)29-16(3)26-21-10-5-4-9-20(21)23(29)31/h4-13H,1-3H3,(H,27,30)
InChIKeyIFAKKHXVVPYKMQ-UHFFFAOYSA-N
XLogP3.34
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-hydroxybenzamide
CID 3345324
3-chloro-N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]benzamide
CID 3451840
N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 4618607
N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-2-methoxybenzamide
CID 3333879
N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]furan-2-carboxamide
CID 4618863
N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 5030672
N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 3895433
3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]-2-methylquinazolin-4-one
CID 3650080
3-fluoro-N-[(2-hydroxy-4-methylphenyl)methylideneamino]benzamide
CID 795218
2-(3-chlorophenyl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile
CID 3909191
3-fluoro-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135837487
N-[(E)-(2,4-difluorophenyl)methylideneamino]benzamide
CID 6909478

Frequently Asked Questions

What is the IUPAC name of N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-fluorobenzamide?
The IUPAC name of N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-fluorobenzamide (CID 4542846) is N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-fluorobenzamide.
What is the SMILES notation for N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-fluorobenzamide?
The canonical SMILES for N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-fluorobenzamide is Cc1cc(C=NNC(=O)c2cccc(F)c2)c(C)n1-n1c(C)nc2ccccc2c1=O.
What is the InChIKey of N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-fluorobenzamide?
The InChIKey is IFAKKHXVVPYKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-14-11-18(13-25-27-22(30)17-7-6-8-19(24)12-17)15(2)28(14)29-16(3)26-21-10-5-4-9-20(21)23(29)31/h4-13H,1-3H3,(H,27,30).
What are the key properties of N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-fluorobenzamide?
N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-fluorobenzamide has a molecular weight of 417.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-fluorobenzamide is sourced from PubChem (CID 4542846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).