N-(5-chloro-2-fluorophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide

C21H21ClFN3O4 — CID 25343749

IUPACN-(5-chloro-2-fluorophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
SMILESO=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1cc(Cl)ccc1F
InChIInChI=1S/C21H21ClFN3O4/c22-14-5-6-15(23)16(11-14)24-20(27)13-26-12-19(21(28)25-7-9-29-10-8-25)30-18-4-2-1-3-17(18)26/h1-6,11,19H,7-10,12-13H2,(H,24,27)/t19-/m0/s1
InChIKeyKJYCMGTWNDKIOJ-IBGZPJMESA-N
MW433.87 g/mol
LogP2.54
Rot. Bonds4

About N-(5-chloro-2-fluorophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide

N-(5-chloro-2-fluorophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide (PubChem CID 25343749) has the molecular formula C21H21ClFN3O4 and a molecular weight of 433.87 g/mol. Its IUPAC name is N-(5-chloro-2-fluorophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-fluorophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
PubChem CID25343749
Molecular FormulaC21H21ClFN3O4
Molecular Weight433.87 g/mol
Exact Mass433.12
IUPAC NameN-(5-chloro-2-fluorophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
SMILESO=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1cc(Cl)ccc1F
InChIInChI=1S/C21H21ClFN3O4/c22-14-5-6-15(23)16(11-14)24-20(27)13-26-12-19(21(28)25-7-9-29-10-8-25)30-18-4-2-1-3-17(18)26/h1-6,11,19H,7-10,12-13H2,(H,24,27)/t19-/m0/s1
InChIKeyKJYCMGTWNDKIOJ-IBGZPJMESA-N
XLogP2.54
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chloro-4-fluorophenyl)-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 42889641
N-(3-chlorophenyl)-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide;ethane
CID 144994869
N-(5-chloro-2-methylphenyl)-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 26668548
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25337539
N-(2-methoxyphenyl)-2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25344509
2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 25349166
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 46631554
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 41328192
N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25343184
N-(2,3-dichlorophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25360457
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 41182936
N-naphthalen-1-yl-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 41189289

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-fluorophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-(5-chloro-2-fluorophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide (CID 25343749) is N-(5-chloro-2-fluorophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-fluorophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-fluorophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide is O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1cc(Cl)ccc1F.
What is the InChIKey of N-(5-chloro-2-fluorophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is KJYCMGTWNDKIOJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21ClFN3O4/c22-14-5-6-15(23)16(11-14)24-20(27)13-26-12-19(21(28)25-7-9-29-10-8-25)30-18-4-2-1-3-17(18)26/h1-6,11,19H,7-10,12-13H2,(H,24,27)/t19-/m0/s1.
What are the key properties of N-(5-chloro-2-fluorophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
N-(5-chloro-2-fluorophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 433.87 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-fluorophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 25343749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).