N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(oxepan-3-yl)acetamide;methanamine

C24H27F3N4O4 — CID 177351579

IUPACN-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(oxepan-3-yl)acetamide;methanamine
SMILESCN.O=C(NCc1ccc(F)cc1F)C(C1CCCCOC1)n1c(=O)[nH]c2ccc(F)cc2c1=O
InChIInChI=1S/C23H22F3N3O4.CH5N/c24-15-6-7-19-17(9-15)22(31)29(23(32)28-19)20(14-3-1-2-8-33-12-14)21(30)27-11-13-4-5-16(25)10-18(13)26;1-2/h4-7,9-10,14,20H,1-3,8,11-12H2,(H,27,30)(H,28,32);2H2,1H3
InChIKeyNWNBLCWQCHEIDR-UHFFFAOYSA-N
MW492.50 g/mol
LogP2.36
Rot. Bonds5

About N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(oxepan-3-yl)acetamide;methanamine

N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(oxepan-3-yl)acetamide;methanamine (PubChem CID 177351579) has the molecular formula C24H27F3N4O4 and a molecular weight of 492.50 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(oxepan-3-yl)acetamide;methanamine.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(oxepan-3-yl)acetamide;methanamine
PubChem CID177351579
Molecular FormulaC24H27F3N4O4
Molecular Weight492.50 g/mol
Exact Mass492.20
IUPAC NameN-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(oxepan-3-yl)acetamide;methanamine
SMILESCN.O=C(NCc1ccc(F)cc1F)C(C1CCCCOC1)n1c(=O)[nH]c2ccc(F)cc2c1=O
InChIInChI=1S/C23H22F3N3O4.CH5N/c24-15-6-7-19-17(9-15)22(31)29(23(32)28-19)20(14-3-1-2-8-33-12-14)21(30)27-11-13-4-5-16(25)10-18(13)26;1-2/h4-7,9-10,14,20H,1-3,8,11-12H2,(H,27,30)(H,28,32);2H2,1H3
InChIKeyNWNBLCWQCHEIDR-UHFFFAOYSA-N
XLogP2.36
TPSA119.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(oxepan-3-yl)acetamide;methanamine?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(oxepan-3-yl)acetamide;methanamine (CID 177351579) is N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(oxepan-3-yl)acetamide;methanamine.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(oxepan-3-yl)acetamide;methanamine?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(oxepan-3-yl)acetamide;methanamine is CN.O=C(NCc1ccc(F)cc1F)C(C1CCCCOC1)n1c(=O)[nH]c2ccc(F)cc2c1=O.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(oxepan-3-yl)acetamide;methanamine?
The InChIKey is NWNBLCWQCHEIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4.CH5N/c24-15-6-7-19-17(9-15)22(31)29(23(32)28-19)20(14-3-1-2-8-33-12-14)21(30)27-11-13-4-5-16(25)10-18(13)26;1-2/h4-7,9-10,14,20H,1-3,8,11-12H2,(H,27,30)(H,28,32);2H2,1H3.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(oxepan-3-yl)acetamide;methanamine?
N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(oxepan-3-yl)acetamide;methanamine has a molecular weight of 492.50 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(oxepan-3-yl)acetamide;methanamine is sourced from PubChem (CID 177351579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).