7-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C20H21ClN2O4S — CID 92745687

IUPAC7-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)c2cc(Cl)ccc2O1
InChIInChI=1S/C20H21ClN2O4S/c1-2-15-12-23(18-11-14(21)6-9-19(18)27-15)28(25,26)16-7-8-17-13(10-16)4-3-5-20(24)22-17/h6-11,15H,2-5,12H2,1H3,(H,22,24)/t15-/m1/s1
InChIKeyNPSBMECSBFMWEA-OAHLLOKOSA-N
MW420.92 g/mol
LogP3.98
Rot. Bonds3

About 7-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 92745687) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is 7-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID92745687
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name7-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)c2cc(Cl)ccc2O1
InChIInChI=1S/C20H21ClN2O4S/c1-2-15-12-23(18-11-14(21)6-9-19(18)27-15)28(25,26)16-7-8-17-13(10-16)4-3-5-20(24)22-17/h6-11,15H,2-5,12H2,1H3,(H,22,24)/t15-/m1/s1
InChIKeyNPSBMECSBFMWEA-OAHLLOKOSA-N
XLogP3.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 92745687) is 7-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is CC[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)c2cc(Cl)ccc2O1.
What is the InChIKey of 7-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is NPSBMECSBFMWEA-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-2-15-12-23(18-11-14(21)6-9-19(18)27-15)28(25,26)16-7-8-17-13(10-16)4-3-5-20(24)22-17/h6-11,15H,2-5,12H2,1H3,(H,22,24)/t15-/m1/s1.
What are the key properties of 7-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 420.92 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 92745687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).