6-chloro-N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C27H28Cl2FN3O5S — CID 155260145

IUPAC6-chloro-N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCSCCC(=O)N1CC(C(=O)N[C@H]2CC3(NC(=O)COc4ccc(Cl)c(F)c4)CC2C3)Oc2ccc(Cl)cc21
InChIInChI=1S/C27H28Cl2FN3O5S/c1-39-7-6-25(35)33-13-23(38-22-5-2-16(28)8-21(22)33)26(36)31-20-12-27(10-15(20)11-27)32-24(34)14-37-17-3-4-18(29)19(30)9-17/h2-5,8-9,15,20,23H,6-7,10-14H2,1H3,(H,31,36)(H,32,34)/t15?,20-,23?,27?/m0/s1
InChIKeyCQWCVGBHCNYSHS-QVHPQOJBSA-N
MW596.51 g/mol
LogP4.21
Rot. Bonds9

About 6-chloro-N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-chloro-N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 155260145) has the molecular formula C27H28Cl2FN3O5S and a molecular weight of 596.51 g/mol. Its IUPAC name is 6-chloro-N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID155260145
Molecular FormulaC27H28Cl2FN3O5S
Molecular Weight596.51 g/mol
Exact Mass595.11
IUPAC Name6-chloro-N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCSCCC(=O)N1CC(C(=O)N[C@H]2CC3(NC(=O)COc4ccc(Cl)c(F)c4)CC2C3)Oc2ccc(Cl)cc21
InChIInChI=1S/C27H28Cl2FN3O5S/c1-39-7-6-25(35)33-13-23(38-22-5-2-16(28)8-21(22)33)26(36)31-20-12-27(10-15(20)11-27)32-24(34)14-37-17-3-4-18(29)19(30)9-17/h2-5,8-9,15,20,23H,6-7,10-14H2,1H3,(H,31,36)(H,32,34)/t15?,20-,23?,27?/m0/s1
InChIKeyCQWCVGBHCNYSHS-QVHPQOJBSA-N
XLogP4.21
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.51
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-chloro-N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155260173
6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 163721108
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-(2-hydroxyacetyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 163525279
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155256788
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1-fluorocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 151718512
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.0]hexanyl]-4-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155260220
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 142586616
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
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-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-ethoxyethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 142586704
2-(3-chloro-4-fluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]acetamide
CID 142585588
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 142586609

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 155260145) is 6-chloro-N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CSCCC(=O)N1CC(C(=O)N[C@H]2CC3(NC(=O)COc4ccc(Cl)c(F)c4)CC2C3)Oc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is CQWCVGBHCNYSHS-QVHPQOJBSA-N. The full InChI is InChI=1S/C27H28Cl2FN3O5S/c1-39-7-6-25(35)33-13-23(38-22-5-2-16(28)8-21(22)33)26(36)31-20-12-27(10-15(20)11-27)32-24(34)14-37-17-3-4-18(29)19(30)9-17/h2-5,8-9,15,20,23H,6-7,10-14H2,1H3,(H,31,36)(H,32,34)/t15?,20-,23?,27?/m0/s1.
What are the key properties of 6-chloro-N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-chloro-N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 596.51 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 155260145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).