(2S)-6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H28Cl2FN3O5 — CID 166853507

IUPAC(2S)-6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)[C@@H]1CN(CC(C)(C)O)c2cc(Cl)ccc2O1
InChIInChI=1S/C25H28Cl2FN3O5/c1-15(8-9-29-23(32)13-35-17-5-6-18(27)19(28)11-17)30-24(33)22-12-31(14-25(2,3)34)20-10-16(26)4-7-21(20)36-22/h4-7,10-11,22,34H,1,8-9,12-14H2,2-3H3,(H,29,32)(H,30,33)/t22-/m0/s1
InChIKeyZUOWKJSCVOSUSK-QFIPXVFZSA-N
MW540.42 g/mol
LogP3.69
Rot. Bonds10

About (2S)-6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 166853507) has the molecular formula C25H28Cl2FN3O5 and a molecular weight of 540.42 g/mol. Its IUPAC name is (2S)-6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID166853507
Molecular FormulaC25H28Cl2FN3O5
Molecular Weight540.42 g/mol
Exact Mass539.14
IUPAC Name(2S)-6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)[C@@H]1CN(CC(C)(C)O)c2cc(Cl)ccc2O1
InChIInChI=1S/C25H28Cl2FN3O5/c1-15(8-9-29-23(32)13-35-17-5-6-18(27)19(28)11-17)30-24(33)22-12-31(14-25(2,3)34)20-10-16(26)4-7-21(20)36-22/h4-7,10-11,22,34H,1,8-9,12-14H2,2-3H3,(H,29,32)(H,30,33)/t22-/m0/s1
InChIKeyZUOWKJSCVOSUSK-QFIPXVFZSA-N
XLogP3.69
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.42
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-methylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155717118
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[(1S,2S)-2-fluorocyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 174169074
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 166853455
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-(2-fluorocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155717007
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-(1-methylimidazol-4-yl)sulfanyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155717063
tert-butyl 2-[(2R)-6-chloro-2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetate
CID 155260194
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]pent-1-en-2-yl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155717117
4-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-fluorobenzamide
CID 155264716
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-2-phenylacetamide
CID 138632411
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-methoxypyridine-2-carboxamide
CID 155264549
(2S,4S)-6-chloro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]but-3-enyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 174169637
N-[3-[[2-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yloxysulfanyl)acetyl]amino]but-3-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide
CID 170002997

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 166853507) is (2S)-6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is C=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)[C@@H]1CN(CC(C)(C)O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2S)-6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ZUOWKJSCVOSUSK-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28Cl2FN3O5/c1-15(8-9-29-23(32)13-35-17-5-6-18(27)19(28)11-17)30-24(33)22-12-31(14-25(2,3)34)20-10-16(26)4-7-21(20)36-22/h4-7,10-11,22,34H,1,8-9,12-14H2,2-3H3,(H,29,32)(H,30,33)/t22-/m0/s1.
What are the key properties of (2S)-6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 540.42 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 166853507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).