N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide

C16H18BrN3O3S — CID 9424299

IUPACN-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@@H]2C1
InChIInChI=1S/C16H18BrN3O3S/c1-24-8-14(21)18-10-4-5-20-13(7-10)15(22)19-12-3-2-9(17)6-11(12)16(20)23/h2-3,6,10,13H,4-5,7-8H2,1H3,(H,18,21)(H,19,22)/t10-,13-/m0/s1
InChIKeyZKXRVWLAKFHHBC-GWCFXTLKSA-N
MW412.31 g/mol
LogP1.85
Rot. Bonds3

About N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide

N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide (PubChem CID 9424299) has the molecular formula C16H18BrN3O3S and a molecular weight of 412.31 g/mol. Its IUPAC name is N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide
PubChem CID9424299
Molecular FormulaC16H18BrN3O3S
Molecular Weight412.31 g/mol
Exact Mass411.03
IUPAC NameN-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@@H]2C1
InChIInChI=1S/C16H18BrN3O3S/c1-24-8-14(21)18-10-4-5-20-13(7-10)15(22)19-12-3-2-9(17)6-11(12)16(20)23/h2-3,6,10,13H,4-5,7-8H2,1H3,(H,18,21)(H,19,22)/t10-,13-/m0/s1
InChIKeyZKXRVWLAKFHHBC-GWCFXTLKSA-N
XLogP1.85
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide (CID 9424299) is N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide is CSCC(=O)N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@@H]2C1.
What is the InChIKey of N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide?
The InChIKey is ZKXRVWLAKFHHBC-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H18BrN3O3S/c1-24-8-14(21)18-10-4-5-20-13(7-10)15(22)19-12-3-2-9(17)6-11(12)16(20)23/h2-3,6,10,13H,4-5,7-8H2,1H3,(H,18,21)(H,19,22)/t10-,13-/m0/s1.
What are the key properties of N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide?
N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide has a molecular weight of 412.31 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 9424299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).