N-[(3-fluorophenyl)methyl]-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide

C25H32FN3O3 — CID 134805801

IUPACN-[(3-fluorophenyl)methyl]-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(CCCCN2CCOCC2)COc2ccc(C(=O)NCc3cccc(F)c3)cc2N1
InChIInChI=1S/C25H32FN3O3/c1-25(9-2-3-10-29-11-13-31-14-12-29)18-32-23-8-7-20(16-22(23)28-25)24(30)27-17-19-5-4-6-21(26)15-19/h4-8,15-16,28H,2-3,9-14,17-18H2,1H3,(H,27,30)
InChIKeyPJJISTGZLMETCW-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.82
Rot. Bonds8

About N-[(3-fluorophenyl)methyl]-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide

N-[(3-fluorophenyl)methyl]-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 134805801) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID134805801
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC NameN-[(3-fluorophenyl)methyl]-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(CCCCN2CCOCC2)COc2ccc(C(=O)NCc3cccc(F)c3)cc2N1
InChIInChI=1S/C25H32FN3O3/c1-25(9-2-3-10-29-11-13-31-14-12-29)18-32-23-8-7-20(16-22(23)28-25)24(30)27-17-19-5-4-6-21(26)15-19/h4-8,15-16,28H,2-3,9-14,17-18H2,1H3,(H,27,30)
InChIKeyPJJISTGZLMETCW-UHFFFAOYSA-N
XLogP3.82
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.82
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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Related Compounds

N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134807631
N-[2-(dimethylamino)ethyl]-N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134807638
2-[4-[2-fluoro-4-(3-morpholin-4-ylpropyl)phenyl]phenyl]-N-[(3-fluorophenyl)methyl]acetamide
CID 143602139
N-[(3-fluorophenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 3152143
3-(cyclopropylmethoxymethyl)-3-methyl-N-(pyridin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134806583
N-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)carbamoylamino]-4-morpholin-4-ylbenzamide
CID 46348983
1-[(3-fluorophenyl)methyl]-3-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]urea
CID 56793041
4-benzyl-N-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843841
N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]-3-(propan-2-ylamino)benzamide
CID 86937453
N-[(4-fluorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53013560
4-amino-N-[(3-fluorophenyl)methyl]-3-methylbenzamide
CID 28970018
2-[[[2-(3-fluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365117

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (CID 134805801) is N-[(3-fluorophenyl)methyl]-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is CC1(CCCCN2CCOCC2)COc2ccc(C(=O)NCc3cccc(F)c3)cc2N1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is PJJISTGZLMETCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-25(9-2-3-10-29-11-13-31-14-12-29)18-32-23-8-7-20(16-22(23)28-25)24(30)27-17-19-5-4-6-21(26)15-19/h4-8,15-16,28H,2-3,9-14,17-18H2,1H3,(H,27,30).
What are the key properties of N-[(3-fluorophenyl)methyl]-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
N-[(3-fluorophenyl)methyl]-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 134805801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).