bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine);(2S)-2-hydroxybutanedioic acid

C26H34Cl2N2O5 — CID 56848951

IUPACbis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine);(2S)-2-hydroxybutanedioic acid
SMILESC[C@H]1CNCCc2ccc(Cl)cc21.C[C@H]1CNCCc2ccc(Cl)cc21.O=C(O)C[C@H](O)C(=O)O
InChIInChI=1S/2C11H14ClN.C4H6O5/c2*1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;5-2(4(8)9)1-3(6)7/h2*2-3,6,8,13H,4-5,7H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)/t2*8-;2-/m000/s1
InChIKeyPIIURRZUGNQPFA-KKNLORPNSA-N
MW525.47 g/mol
LogP4.09
Rot. Bonds3

About bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine);(2S)-2-hydroxybutanedioic acid

bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine);(2S)-2-hydroxybutanedioic acid (PubChem CID 56848951) has the molecular formula C26H34Cl2N2O5 and a molecular weight of 525.47 g/mol. Its IUPAC name is bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine);(2S)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Namebis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine);(2S)-2-hydroxybutanedioic acid
PubChem CID56848951
Molecular FormulaC26H34Cl2N2O5
Molecular Weight525.47 g/mol
Exact Mass524.18
IUPAC Namebis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine);(2S)-2-hydroxybutanedioic acid
SMILESC[C@H]1CNCCc2ccc(Cl)cc21.C[C@H]1CNCCc2ccc(Cl)cc21.O=C(O)C[C@H](O)C(=O)O
InChIInChI=1S/2C11H14ClN.C4H6O5/c2*1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;5-2(4(8)9)1-3(6)7/h2*2-3,6,8,13H,4-5,7H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)/t2*8-;2-/m000/s1
InChIKeyPIIURRZUGNQPFA-KKNLORPNSA-N
XLogP4.09
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.47
LogP ≤ 54.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine);(2S)-2-hydroxybutanedioic acid?
The IUPAC name of bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine);(2S)-2-hydroxybutanedioic acid (CID 56848951) is bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine);(2S)-2-hydroxybutanedioic acid.
What is the SMILES notation for bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine);(2S)-2-hydroxybutanedioic acid?
The canonical SMILES for bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine);(2S)-2-hydroxybutanedioic acid is C[C@H]1CNCCc2ccc(Cl)cc21.C[C@H]1CNCCc2ccc(Cl)cc21.O=C(O)C[C@H](O)C(=O)O.
What is the InChIKey of bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine);(2S)-2-hydroxybutanedioic acid?
The InChIKey is PIIURRZUGNQPFA-KKNLORPNSA-N. The full InChI is InChI=1S/2C11H14ClN.C4H6O5/c2*1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;5-2(4(8)9)1-3(6)7/h2*2-3,6,8,13H,4-5,7H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)/t2*8-;2-/m000/s1.
What are the key properties of bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine);(2S)-2-hydroxybutanedioic acid?
bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine);(2S)-2-hydroxybutanedioic acid has a molecular weight of 525.47 g/mol, XLogP of 4.09, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine);(2S)-2-hydroxybutanedioic acid is sourced from PubChem (CID 56848951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).