(3S)-3'-benzylsulfanyl-5-bromospiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one

C24H16BrN5O2S — CID 6405837

IUPAC(3S)-3'-benzylsulfanyl-5-bromospiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one
SMILESO=C1Nc2ccc(Br)cc2[C@@]12Nc1ccccc1-c1nnc(SCc3ccccc3)nc1O2
InChIInChI=1S/C24H16BrN5O2S/c25-15-10-11-19-17(12-15)24(22(31)26-19)28-18-9-5-4-8-16(18)20-21(32-24)27-23(30-29-20)33-13-14-6-2-1-3-7-14/h1-12,28H,13H2,(H,26,31)/t24-/m0/s1
InChIKeyCPQNTNWKLIMDKN-DEOSSOPVSA-N
MW518.40 g/mol
LogP5.20
Rot. Bonds3

About (3S)-3'-benzylsulfanyl-5-bromospiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one

(3S)-3'-benzylsulfanyl-5-bromospiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one (PubChem CID 6405837) has the molecular formula C24H16BrN5O2S and a molecular weight of 518.40 g/mol. Its IUPAC name is (3S)-3'-benzylsulfanyl-5-bromospiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one.

Molecular Properties

Compound Name(3S)-3'-benzylsulfanyl-5-bromospiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one
PubChem CID6405837
Molecular FormulaC24H16BrN5O2S
Molecular Weight518.40 g/mol
Exact Mass517.02
IUPAC Name(3S)-3'-benzylsulfanyl-5-bromospiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one
SMILESO=C1Nc2ccc(Br)cc2[C@@]12Nc1ccccc1-c1nnc(SCc3ccccc3)nc1O2
InChIInChI=1S/C24H16BrN5O2S/c25-15-10-11-19-17(12-15)24(22(31)26-19)28-18-9-5-4-8-16(18)20-21(32-24)27-23(30-29-20)33-13-14-6-2-1-3-7-14/h1-12,28H,13H2,(H,26,31)/t24-/m0/s1
InChIKeyCPQNTNWKLIMDKN-DEOSSOPVSA-N
XLogP5.20
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.40
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-3'-benzylsulfanyl-5-bromospiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one with MolForge

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Related Compounds

(3S)-5-bromo-3'-prop-2-enylsulfanylspiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one
CID 6405800
3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2907114
2-[4-bromo-2-[(6S)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid
CID 98159394
4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-nitrophenol
CID 6595638
3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 22331298
(6R)-3-benzylsulfanyl-6-(4-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408057
(6S)-3-benzylsulfanyl-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401895
4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 7802831
3-benzylsulfanyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410276
2-[(6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl)sulfanyl]acetate
CID 6414238
3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2896123
(6S)-3-benzylsulfanyl-6-(6-chloro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408690

Frequently Asked Questions

What is the IUPAC name of (3S)-3'-benzylsulfanyl-5-bromospiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one?
The IUPAC name of (3S)-3'-benzylsulfanyl-5-bromospiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one (CID 6405837) is (3S)-3'-benzylsulfanyl-5-bromospiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one.
What is the SMILES notation for (3S)-3'-benzylsulfanyl-5-bromospiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one?
The canonical SMILES for (3S)-3'-benzylsulfanyl-5-bromospiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one is O=C1Nc2ccc(Br)cc2[C@@]12Nc1ccccc1-c1nnc(SCc3ccccc3)nc1O2.
What is the InChIKey of (3S)-3'-benzylsulfanyl-5-bromospiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one?
The InChIKey is CPQNTNWKLIMDKN-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H16BrN5O2S/c25-15-10-11-19-17(12-15)24(22(31)26-19)28-18-9-5-4-8-16(18)20-21(32-24)27-23(30-29-20)33-13-14-6-2-1-3-7-14/h1-12,28H,13H2,(H,26,31)/t24-/m0/s1.
What are the key properties of (3S)-3'-benzylsulfanyl-5-bromospiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one?
(3S)-3'-benzylsulfanyl-5-bromospiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one has a molecular weight of 518.40 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3'-benzylsulfanyl-5-bromospiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one is sourced from PubChem (CID 6405837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).