(3R)-3-(7H-purin-8-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C15H13N5OS — CID 100702462

IUPAC(3R)-3-(7H-purin-8-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@H]1Sc1nc2ncncc2[nH]1
InChIInChI=1S/C15H13N5OS/c21-14-12(6-5-9-3-1-2-4-10(9)18-14)22-15-19-11-7-16-8-17-13(11)20-15/h1-4,7-8,12H,5-6H2,(H,18,21)(H,16,17,19,20)/t12-/m1/s1
InChIKeyGEMITBCFIUAPNI-GFCCVEGCSA-N
MW311.37 g/mol
LogP2.40
Rot. Bonds2

About (3R)-3-(7H-purin-8-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3R)-3-(7H-purin-8-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 100702462) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is (3R)-3-(7H-purin-8-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R)-3-(7H-purin-8-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID100702462
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name(3R)-3-(7H-purin-8-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@H]1Sc1nc2ncncc2[nH]1
InChIInChI=1S/C15H13N5OS/c21-14-12(6-5-9-3-1-2-4-10(9)18-14)22-15-19-11-7-16-8-17-13(11)20-15/h1-4,7-8,12H,5-6H2,(H,18,21)(H,16,17,19,20)/t12-/m1/s1
InChIKeyGEMITBCFIUAPNI-GFCCVEGCSA-N
XLogP2.40
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1H-benzimidazol-2-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42652894
(3S)-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 136781967
(3R)-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 136781968
(3R)-3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 135902324
(3R)-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29127081
3-[[6-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42653197
(3R)-3-naphthalen-2-ylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39348875
(3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124623256
3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 134066913
(3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39336777
3-(7H-purin-8-yl)-1,2,3,4-tetrahydroquinoline
CID 106902586
2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]benzoic acid
CID 29133106

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(7H-purin-8-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3R)-3-(7H-purin-8-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 100702462) is (3R)-3-(7H-purin-8-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3R)-3-(7H-purin-8-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3R)-3-(7H-purin-8-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CC[C@H]1Sc1nc2ncncc2[nH]1.
What is the InChIKey of (3R)-3-(7H-purin-8-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is GEMITBCFIUAPNI-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H13N5OS/c21-14-12(6-5-9-3-1-2-4-10(9)18-14)22-15-19-11-7-16-8-17-13(11)20-15/h1-4,7-8,12H,5-6H2,(H,18,21)(H,16,17,19,20)/t12-/m1/s1.
What are the key properties of (3R)-3-(7H-purin-8-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3R)-3-(7H-purin-8-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 311.37 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(7H-purin-8-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 100702462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).