(2S,4R)-7-chloro-2-(5-methylfuran-2-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol

C15H16ClNO2 — CID 118712890

IUPAC(2S,4R)-7-chloro-2-(5-methylfuran-2-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
SMILESCc1ccc([C@@H]2C[C@H](O)Cc3cc(Cl)ccc3N2)o1
InChIInChI=1S/C15H16ClNO2/c1-9-2-5-15(19-9)14-8-12(18)7-10-6-11(16)3-4-13(10)17-14/h2-6,12,14,17-18H,7-8H2,1H3/t12-,14+/m1/s1
InChIKeyRDLTZXDICKDJEF-OCCSQVGLSA-N
MW277.75 g/mol
LogP3.70
Rot. Bonds1

About (2S,4R)-7-chloro-2-(5-methylfuran-2-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol

(2S,4R)-7-chloro-2-(5-methylfuran-2-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (PubChem CID 118712890) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is (2S,4R)-7-chloro-2-(5-methylfuran-2-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol.

Molecular Properties

Compound Name(2S,4R)-7-chloro-2-(5-methylfuran-2-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
PubChem CID118712890
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Name(2S,4R)-7-chloro-2-(5-methylfuran-2-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
SMILESCc1ccc([C@@H]2C[C@H](O)Cc3cc(Cl)ccc3N2)o1
InChIInChI=1S/C15H16ClNO2/c1-9-2-5-15(19-9)14-8-12(18)7-10-6-11(16)3-4-13(10)17-14/h2-6,12,14,17-18H,7-8H2,1H3/t12-,14+/m1/s1
InChIKeyRDLTZXDICKDJEF-OCCSQVGLSA-N
XLogP3.70
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-7-chloro-2-(5-methylfuran-2-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The IUPAC name of (2S,4R)-7-chloro-2-(5-methylfuran-2-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (CID 118712890) is (2S,4R)-7-chloro-2-(5-methylfuran-2-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol.
What is the SMILES notation for (2S,4R)-7-chloro-2-(5-methylfuran-2-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The canonical SMILES for (2S,4R)-7-chloro-2-(5-methylfuran-2-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol is Cc1ccc([C@@H]2C[C@H](O)Cc3cc(Cl)ccc3N2)o1.
What is the InChIKey of (2S,4R)-7-chloro-2-(5-methylfuran-2-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The InChIKey is RDLTZXDICKDJEF-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-9-2-5-15(19-9)14-8-12(18)7-10-6-11(16)3-4-13(10)17-14/h2-6,12,14,17-18H,7-8H2,1H3/t12-,14+/m1/s1.
What are the key properties of (2S,4R)-7-chloro-2-(5-methylfuran-2-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
(2S,4R)-7-chloro-2-(5-methylfuran-2-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol has a molecular weight of 277.75 g/mol, XLogP of 3.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-7-chloro-2-(5-methylfuran-2-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol is sourced from PubChem (CID 118712890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).