(3R)-3-[1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

C18H19N5OS — CID 99994956

IUPAC(3R)-3-[1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@H]1Sc1nnnn1[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C18H19N5OS/c24-17-16(8-7-12-3-1-2-4-14(12)19-17)25-18-20-21-22-23(18)15-10-11-5-6-13(15)9-11/h1-6,11,13,15-16H,7-10H2,(H,19,24)/t11-,13+,15-,16-/m1/s1
InChIKeyOCOPKKJHPVKDAD-WXYCVUISSA-N
MW353.45 g/mol
LogP2.86
Rot. Bonds3

About (3R)-3-[1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3R)-3-[1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 99994956) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is (3R)-3-[1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R)-3-[1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID99994956
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name(3R)-3-[1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@H]1Sc1nnnn1[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C18H19N5OS/c24-17-16(8-7-12-3-1-2-4-14(12)19-17)25-18-20-21-22-23(18)15-10-11-5-6-13(15)9-11/h1-6,11,13,15-16H,7-10H2,(H,19,24)/t11-,13+,15-,16-/m1/s1
InChIKeyOCOPKKJHPVKDAD-WXYCVUISSA-N
XLogP2.86
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R)-3-[1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29137109
3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42651827
(3S)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29140891
(3S)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29135686
(3R)-3-[(1-propan-2-yltetrazol-5-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 99832129
(3R)-3-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124619863
(3S)-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39338285
(3R)-3-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39343052
3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42653107
(3R)-3-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29134592
(3R)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39350973
(3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124623256

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3R)-3-[1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 99994956) is (3R)-3-[1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3R)-3-[1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3R)-3-[1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CC[C@H]1Sc1nnnn1[C@@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (3R)-3-[1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is OCOPKKJHPVKDAD-WXYCVUISSA-N. The full InChI is InChI=1S/C18H19N5OS/c24-17-16(8-7-12-3-1-2-4-14(12)19-17)25-18-20-21-22-23(18)15-10-11-5-6-13(15)9-11/h1-6,11,13,15-16H,7-10H2,(H,19,24)/t11-,13+,15-,16-/m1/s1.
What are the key properties of (3R)-3-[1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3R)-3-[1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 353.45 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 99994956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).