7-[[2-[6-[(1S,5R)-3,6-diazabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-9-methyl-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepine

C33H40N4O2 — CID 146351060

IUPAC7-[[2-[6-[(1S,5R)-3,6-diazabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-9-methyl-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESCc1cc(COc2c(C)cccc2-c2cccc(N3C[C@@H]4N[C@@H]4C3)n2)cc2c1CN(C1CCOCC1)CCC2
InChIInChI=1S/C33H40N4O2/c1-22-6-3-8-27(29-9-4-10-32(35-29)37-19-30-31(20-37)34-30)33(22)39-21-24-16-23(2)28-18-36(13-5-7-25(28)17-24)26-11-14-38-15-12-26/h3-4,6,8-10,16-17,26,30-31,34H,5,7,11-15,18-21H2,1-2H3/t30-,31+
InChIKeyIVPOAMITHJQORE-QRRGNZNSSA-N
MW524.71 g/mol
LogP5.03
Rot. Bonds6

About 7-[[2-[6-[(1S,5R)-3,6-diazabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-9-methyl-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepine

7-[[2-[6-[(1S,5R)-3,6-diazabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-9-methyl-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 146351060) has the molecular formula C33H40N4O2 and a molecular weight of 524.71 g/mol. Its IUPAC name is 7-[[2-[6-[(1S,5R)-3,6-diazabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-9-methyl-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name7-[[2-[6-[(1S,5R)-3,6-diazabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-9-methyl-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID146351060
Molecular FormulaC33H40N4O2
Molecular Weight524.71 g/mol
Exact Mass524.32
IUPAC Name7-[[2-[6-[(1S,5R)-3,6-diazabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-9-methyl-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESCc1cc(COc2c(C)cccc2-c2cccc(N3C[C@@H]4N[C@@H]4C3)n2)cc2c1CN(C1CCOCC1)CCC2
InChIInChI=1S/C33H40N4O2/c1-22-6-3-8-27(29-9-4-10-32(35-29)37-19-30-31(20-37)34-30)33(22)39-21-24-16-23(2)28-18-36(13-5-7-25(28)17-24)26-11-14-38-15-12-26/h3-4,6,8-10,16-17,26,30-31,34H,5,7,11-15,18-21H2,1-2H3/t30-,31+
InChIKeyIVPOAMITHJQORE-QRRGNZNSSA-N
XLogP5.03
TPSA59.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-[6-[(1S,5R)-3,6-diazabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-9-methyl-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 7-[[2-[6-[(1S,5R)-3,6-diazabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-9-methyl-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepine (CID 146351060) is 7-[[2-[6-[(1S,5R)-3,6-diazabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-9-methyl-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 7-[[2-[6-[(1S,5R)-3,6-diazabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-9-methyl-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 7-[[2-[6-[(1S,5R)-3,6-diazabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-9-methyl-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepine is Cc1cc(COc2c(C)cccc2-c2cccc(N3C[C@@H]4N[C@@H]4C3)n2)cc2c1CN(C1CCOCC1)CCC2.
What is the InChIKey of 7-[[2-[6-[(1S,5R)-3,6-diazabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-9-methyl-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is IVPOAMITHJQORE-QRRGNZNSSA-N. The full InChI is InChI=1S/C33H40N4O2/c1-22-6-3-8-27(29-9-4-10-32(35-29)37-19-30-31(20-37)34-30)33(22)39-21-24-16-23(2)28-18-36(13-5-7-25(28)17-24)26-11-14-38-15-12-26/h3-4,6,8-10,16-17,26,30-31,34H,5,7,11-15,18-21H2,1-2H3/t30-,31+.
What are the key properties of 7-[[2-[6-[(1S,5R)-3,6-diazabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-9-methyl-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepine?
7-[[2-[6-[(1S,5R)-3,6-diazabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-9-methyl-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 524.71 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[6-[(1S,5R)-3,6-diazabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-9-methyl-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 146351060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).