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

C20H14BrN5O2S — CID 6405800

IUPAC(3S)-5-bromo-3'-prop-2-enylsulfanylspiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one
SMILESC=CCSc1nnc2c(n1)O[C@]1(Nc3ccccc3-2)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C20H14BrN5O2S/c1-2-9-29-19-23-17-16(25-26-19)12-5-3-4-6-14(12)24-20(28-17)13-10-11(21)7-8-15(13)22-18(20)27/h2-8,10,24H,1,9H2,(H,22,27)/t20-/m0/s1
InChIKeyROXHWDWHSKNCKG-FQEVSTJZSA-N
MW468.34 g/mol
LogP4.19
Rot. Bonds3

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

(3S)-5-bromo-3'-prop-2-enylsulfanylspiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one (PubChem CID 6405800) has the molecular formula C20H14BrN5O2S and a molecular weight of 468.34 g/mol. Its IUPAC name is (3S)-5-bromo-3'-prop-2-enylsulfanylspiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3'-prop-2-enylsulfanylspiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one
PubChem CID6405800
Molecular FormulaC20H14BrN5O2S
Molecular Weight468.34 g/mol
Exact Mass467.01
IUPAC Name(3S)-5-bromo-3'-prop-2-enylsulfanylspiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one
SMILESC=CCSc1nnc2c(n1)O[C@]1(Nc3ccccc3-2)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C20H14BrN5O2S/c1-2-9-29-19-23-17-16(25-26-19)12-5-3-4-6-14(12)24-20(28-17)13-10-11(21)7-8-15(13)22-18(20)27/h2-8,10,24H,1,9H2,(H,22,27)/t20-/m0/s1
InChIKeyROXHWDWHSKNCKG-FQEVSTJZSA-N
XLogP4.19
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3'-prop-2-enylsulfanylspiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one?
The IUPAC name of (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) is (3S)-5-bromo-3'-prop-2-enylsulfanylspiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one.
What is the SMILES notation for (3S)-5-bromo-3'-prop-2-enylsulfanylspiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one?
The canonical SMILES for (3S)-5-bromo-3'-prop-2-enylsulfanylspiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one is C=CCSc1nnc2c(n1)O[C@]1(Nc3ccccc3-2)C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of (3S)-5-bromo-3'-prop-2-enylsulfanylspiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one?
The InChIKey is ROXHWDWHSKNCKG-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H14BrN5O2S/c1-2-9-29-19-23-17-16(25-26-19)12-5-3-4-6-14(12)24-20(28-17)13-10-11(21)7-8-15(13)22-18(20)27/h2-8,10,24H,1,9H2,(H,22,27)/t20-/m0/s1.
What are the key properties of (3S)-5-bromo-3'-prop-2-enylsulfanylspiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one?
(3S)-5-bromo-3'-prop-2-enylsulfanylspiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one has a molecular weight of 468.34 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3'-prop-2-enylsulfanylspiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one is sourced from PubChem (CID 6405800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).