1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]propan-1-one

C26H26N6O — CID 3188644

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]propan-1-one
SMILESCC(C(=O)N1c2ccccc2CCc2ccccc21)n1nnc(-c2ccc(N(C)C)cc2)n1
InChIInChI=1S/C26H26N6O/c1-18(32-28-25(27-29-32)21-14-16-22(17-15-21)30(2)3)26(33)31-23-10-6-4-8-19(23)12-13-20-9-5-7-11-24(20)31/h4-11,14-18H,12-13H2,1-3H3
InChIKeyMSXHZMFIPHCLKN-UHFFFAOYSA-N
MW438.54 g/mol
LogP4.43
Rot. Bonds4

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]propan-1-one

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]propan-1-one (PubChem CID 3188644) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]propan-1-one
PubChem CID3188644
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]propan-1-one
SMILESCC(C(=O)N1c2ccccc2CCc2ccccc21)n1nnc(-c2ccc(N(C)C)cc2)n1
InChIInChI=1S/C26H26N6O/c1-18(32-28-25(27-29-32)21-14-16-22(17-15-21)30(2)3)26(33)31-23-10-6-4-8-19(23)12-13-20-9-5-7-11-24(20)31/h4-11,14-18H,12-13H2,1-3H3
InChIKeyMSXHZMFIPHCLKN-UHFFFAOYSA-N
XLogP4.43
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]propan-1-one?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]propan-1-one (CID 3188644) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]propan-1-one.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]propan-1-one?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]propan-1-one is CC(C(=O)N1c2ccccc2CCc2ccccc21)n1nnc(-c2ccc(N(C)C)cc2)n1.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]propan-1-one?
The InChIKey is MSXHZMFIPHCLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-18(32-28-25(27-29-32)21-14-16-22(17-15-21)30(2)3)26(33)31-23-10-6-4-8-19(23)12-13-20-9-5-7-11-24(20)31/h4-11,14-18H,12-13H2,1-3H3.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]propan-1-one?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]propan-1-one has a molecular weight of 438.54 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]propan-1-one is sourced from PubChem (CID 3188644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).