2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one

C25H31FN4O3 — CID 145305639

IUPAC2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one
SMILESC=C/C(=C\N(C)C)C(=O)C1CCN(C(=O)CCCc2nc3c(C)cc(F)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C25H31FN4O3/c1-5-17(15-29(3)4)24(32)18-9-11-30(12-10-18)22(31)8-6-7-21-27-23-16(2)13-19(26)14-20(23)25(33)28-21/h5,13-15,18H,1,6-12H2,2-4H3,(H,27,28,33)/b17-15+
InChIKeyKVBVYHKDIKLIFD-BMRADRMJSA-N
MW454.55 g/mol
LogP3.13
Rot. Bonds8

About 2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one

2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one (PubChem CID 145305639) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one
PubChem CID145305639
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Name2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one
SMILESC=C/C(=C\N(C)C)C(=O)C1CCN(C(=O)CCCc2nc3c(C)cc(F)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C25H31FN4O3/c1-5-17(15-29(3)4)24(32)18-9-11-30(12-10-18)22(31)8-6-7-21-27-23-16(2)13-19(26)14-20(23)25(33)28-21/h5,13-15,18H,1,6-12H2,2-4H3,(H,27,28,33)/b17-15+
InChIKeyKVBVYHKDIKLIFD-BMRADRMJSA-N
XLogP3.13
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one (CID 145305639) is 2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one is C=C/C(=C\N(C)C)C(=O)C1CCN(C(=O)CCCc2nc3c(C)cc(F)cc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one?
The InChIKey is KVBVYHKDIKLIFD-BMRADRMJSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-5-17(15-29(3)4)24(32)18-9-11-30(12-10-18)22(31)8-6-7-21-27-23-16(2)13-19(26)14-20(23)25(33)28-21/h5,13-15,18H,1,6-12H2,2-4H3,(H,27,28,33)/b17-15+.
What are the key properties of 2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one?
2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one has a molecular weight of 454.55 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 145305639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).