(2S,8S)-2-[4-[(R)-(3,4-dichlorophenyl)-(oxan-4-yl)methoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid

C39H39Cl2FN2O5 — CID 142598443

IUPAC(2S,8S)-2-[4-[(R)-(3,4-dichlorophenyl)-(oxan-4-yl)methoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid
SMILESCN1Cc2cc3c(cc2O[C@@H](c2ccc(O[C@@H](c4ccc(Cl)c(Cl)c4)C4CCOCC4)cc2)C1)CN(Cc1cccc(F)c1)[C@H](C(=O)O)C3
InChIInChI=1S/C39H39Cl2FN2O5/c1-43-21-30-16-28-18-35(39(45)46)44(20-24-3-2-4-31(42)15-24)22-29(28)19-36(30)49-37(23-43)25-5-8-32(9-6-25)48-38(26-11-13-47-14-12-26)27-7-10-33(40)34(41)17-27/h2-10,15-17,19,26,35,37-38H,11-14,18,20-23H2,1H3,(H,45,46)/t35-,37+,38+/m0/s1
InChIKeyZIYJQBODIWDQJW-KFHIMVBXSA-N
MW705.65 g/mol
LogP8.26
Rot. Bonds8

About (2S,8S)-2-[4-[(R)-(3,4-dichlorophenyl)-(oxan-4-yl)methoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid

(2S,8S)-2-[4-[(R)-(3,4-dichlorophenyl)-(oxan-4-yl)methoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid (PubChem CID 142598443) has the molecular formula C39H39Cl2FN2O5 and a molecular weight of 705.65 g/mol. Its IUPAC name is (2S,8S)-2-[4-[(R)-(3,4-dichlorophenyl)-(oxan-4-yl)methoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid.

Molecular Properties

Compound Name(2S,8S)-2-[4-[(R)-(3,4-dichlorophenyl)-(oxan-4-yl)methoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid
PubChem CID142598443
Molecular FormulaC39H39Cl2FN2O5
Molecular Weight705.65 g/mol
Exact Mass704.22
IUPAC Name(2S,8S)-2-[4-[(R)-(3,4-dichlorophenyl)-(oxan-4-yl)methoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid
SMILESCN1Cc2cc3c(cc2O[C@@H](c2ccc(O[C@@H](c4ccc(Cl)c(Cl)c4)C4CCOCC4)cc2)C1)CN(Cc1cccc(F)c1)[C@H](C(=O)O)C3
InChIInChI=1S/C39H39Cl2FN2O5/c1-43-21-30-16-28-18-35(39(45)46)44(20-24-3-2-4-31(42)15-24)22-29(28)19-36(30)49-37(23-43)25-5-8-32(9-6-25)48-38(26-11-13-47-14-12-26)27-7-10-33(40)34(41)17-27/h2-10,15-17,19,26,35,37-38H,11-14,18,20-23H2,1H3,(H,45,46)/t35-,37+,38+/m0/s1
InChIKeyZIYJQBODIWDQJW-KFHIMVBXSA-N
XLogP8.26
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.65
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,8S)-2-[4-[(R)-(3,4-dichlorophenyl)-(oxan-4-yl)methoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,8S)-2-[4-[(R)-(3,4-dichlorophenyl)-(oxan-4-yl)methoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid?
The IUPAC name of (2S,8S)-2-[4-[(R)-(3,4-dichlorophenyl)-(oxan-4-yl)methoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid (CID 142598443) is (2S,8S)-2-[4-[(R)-(3,4-dichlorophenyl)-(oxan-4-yl)methoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid.
What is the SMILES notation for (2S,8S)-2-[4-[(R)-(3,4-dichlorophenyl)-(oxan-4-yl)methoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid?
The canonical SMILES for (2S,8S)-2-[4-[(R)-(3,4-dichlorophenyl)-(oxan-4-yl)methoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid is CN1Cc2cc3c(cc2O[C@@H](c2ccc(O[C@@H](c4ccc(Cl)c(Cl)c4)C4CCOCC4)cc2)C1)CN(Cc1cccc(F)c1)[C@H](C(=O)O)C3.
What is the InChIKey of (2S,8S)-2-[4-[(R)-(3,4-dichlorophenyl)-(oxan-4-yl)methoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid?
The InChIKey is ZIYJQBODIWDQJW-KFHIMVBXSA-N. The full InChI is InChI=1S/C39H39Cl2FN2O5/c1-43-21-30-16-28-18-35(39(45)46)44(20-24-3-2-4-31(42)15-24)22-29(28)19-36(30)49-37(23-43)25-5-8-32(9-6-25)48-38(26-11-13-47-14-12-26)27-7-10-33(40)34(41)17-27/h2-10,15-17,19,26,35,37-38H,11-14,18,20-23H2,1H3,(H,45,46)/t35-,37+,38+/m0/s1.
What are the key properties of (2S,8S)-2-[4-[(R)-(3,4-dichlorophenyl)-(oxan-4-yl)methoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid?
(2S,8S)-2-[4-[(R)-(3,4-dichlorophenyl)-(oxan-4-yl)methoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid has a molecular weight of 705.65 g/mol, XLogP of 8.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S)-2-[4-[(R)-(3,4-dichlorophenyl)-(oxan-4-yl)methoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid is sourced from PubChem (CID 142598443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).