(4R)-4-methyl-7-[(1R)-1-phenylethoxy]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde

C19H22N2O2 — CID 175122688

IUPAC(4R)-4-methyl-7-[(1R)-1-phenylethoxy]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde
SMILESC[C@@H]1CC(C=O)Nc2ccc(O[C@H](C)c3ccccc3)cc2N1
InChIInChI=1S/C19H22N2O2/c1-13-10-16(12-22)21-18-9-8-17(11-19(18)20-13)23-14(2)15-6-4-3-5-7-15/h3-9,11-14,16,20-21H,10H2,1-2H3/t13-,14-,16?/m1/s1
InChIKeyCCGZKWYLTMBFTH-UIDSBSESSA-N
MW310.40 g/mol
LogP4.01
Rot. Bonds4

About (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde

(4R)-4-methyl-7-[(1R)-1-phenylethoxy]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde (PubChem CID 175122688) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde.

Molecular Properties

Compound Name(4R)-4-methyl-7-[(1R)-1-phenylethoxy]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde
PubChem CID175122688
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(4R)-4-methyl-7-[(1R)-1-phenylethoxy]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde
SMILESC[C@@H]1CC(C=O)Nc2ccc(O[C@H](C)c3ccccc3)cc2N1
InChIInChI=1S/C19H22N2O2/c1-13-10-16(12-22)21-18-9-8-17(11-19(18)20-13)23-14(2)15-6-4-3-5-7-15/h3-9,11-14,16,20-21H,10H2,1-2H3/t13-,14-,16?/m1/s1
InChIKeyCCGZKWYLTMBFTH-UIDSBSESSA-N
XLogP4.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde?
The IUPAC name of (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde (CID 175122688) is (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde.
What is the SMILES notation for (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde?
The canonical SMILES for (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde is C[C@@H]1CC(C=O)Nc2ccc(O[C@H](C)c3ccccc3)cc2N1.
What is the InChIKey of (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde?
The InChIKey is CCGZKWYLTMBFTH-UIDSBSESSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-13-10-16(12-22)21-18-9-8-17(11-19(18)20-13)23-14(2)15-6-4-3-5-7-15/h3-9,11-14,16,20-21H,10H2,1-2H3/t13-,14-,16?/m1/s1.
What are the key properties of (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde?
(4R)-4-methyl-7-[(1R)-1-phenylethoxy]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde has a molecular weight of 310.40 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde is sourced from PubChem (CID 175122688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).