N-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide

C22H27ClFN3O3 — CID 134806466

IUPACN-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN(C)CCCOCC1(C)COc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2N1
InChIInChI=1S/C22H27ClFN3O3/c1-22(13-29-10-4-9-27(2)3)14-30-20-8-5-15(11-19(20)26-22)21(28)25-16-6-7-18(24)17(23)12-16/h5-8,11-12,26H,4,9-10,13-14H2,1-3H3,(H,25,28)
InChIKeyWOFWNLPQSJNXGZ-UHFFFAOYSA-N
MW435.93 g/mol
LogP4.26
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide

N-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 134806466) has the molecular formula C22H27ClFN3O3 and a molecular weight of 435.93 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID134806466
Molecular FormulaC22H27ClFN3O3
Molecular Weight435.93 g/mol
Exact Mass435.17
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN(C)CCCOCC1(C)COc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2N1
InChIInChI=1S/C22H27ClFN3O3/c1-22(13-29-10-4-9-27(2)3)14-30-20-8-5-15(11-19(20)26-22)21(28)25-16-6-7-18(24)17(23)12-16/h5-8,11-12,26H,4,9-10,13-14H2,1-3H3,(H,25,28)
InChIKeyWOFWNLPQSJNXGZ-UHFFFAOYSA-N
XLogP4.26
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide (CID 134806466) is N-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide is CN(C)CCCOCC1(C)COc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2N1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is WOFWNLPQSJNXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN3O3/c1-22(13-29-10-4-9-27(2)3)14-30-20-8-5-15(11-19(20)26-22)21(28)25-16-6-7-18(24)17(23)12-16/h5-8,11-12,26H,4,9-10,13-14H2,1-3H3,(H,25,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
N-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 435.93 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 134806466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).