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

C28H28N6O2 — CID 3188643

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propan-1-one
SMILESCC(C(=O)N1c2ccccc2CCc2ccccc21)n1nnc(-c2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C28H28N6O2/c1-20(28(35)33-25-8-4-2-6-21(25)10-11-22-7-3-5-9-26(22)33)34-30-27(29-31-34)23-12-14-24(15-13-23)32-16-18-36-19-17-32/h2-9,12-15,20H,10-11,16-19H2,1H3
InChIKeyYMNKISWXJOBEFZ-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.20
Rot. Bonds4

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

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propan-1-one (PubChem CID 3188643) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propan-1-one
PubChem CID3188643
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propan-1-one
SMILESCC(C(=O)N1c2ccccc2CCc2ccccc21)n1nnc(-c2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C28H28N6O2/c1-20(28(35)33-25-8-4-2-6-21(25)10-11-22-7-3-5-9-26(22)33)34-30-27(29-31-34)23-12-14-24(15-13-23)32-16-18-36-19-17-32/h2-9,12-15,20H,10-11,16-19H2,1H3
InChIKeyYMNKISWXJOBEFZ-UHFFFAOYSA-N
XLogP4.20
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-morpholin-4-ylphenyl)tetrazol-2-yl]propan-1-one?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propan-1-one (CID 3188643) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propan-1-one.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propan-1-one?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propan-1-one is CC(C(=O)N1c2ccccc2CCc2ccccc21)n1nnc(-c2ccc(N3CCOCC3)cc2)n1.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propan-1-one?
The InChIKey is YMNKISWXJOBEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-20(28(35)33-25-8-4-2-6-21(25)10-11-22-7-3-5-9-26(22)33)34-30-27(29-31-34)23-12-14-24(15-13-23)32-16-18-36-19-17-32/h2-9,12-15,20H,10-11,16-19H2,1H3.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propan-1-one?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propan-1-one has a molecular weight of 480.57 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propan-1-one is sourced from PubChem (CID 3188643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).