(3R)-N-(3-cyano-4-fluorophenyl)-3-(1-hydroxyethenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

About (3R)-N-(3-cyano-4-fluorophenyl)-3-(1-hydroxyethenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

(3R)-N-(3-cyano-4-fluorophenyl)-3-(1-hydroxyethenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 166838946) has the molecular formula C18H16FN5O3S and a molecular weight of 401.42 g/mol. Its IUPAC name is (3R)-N-(3-cyano-4-fluorophenyl)-3-(1-hydroxyethenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound Name	(3R)-N-(3-cyano-4-fluorophenyl)-3-(1-hydroxyethenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID	166838946
Molecular Formula	C18H16FN5O3S
Molecular Weight	401.42 g/mol
Exact Mass	401.10
IUPAC Name	(3R)-N-(3-cyano-4-fluorophenyl)-3-(1-hydroxyethenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES	[H]N=S1(=O)N[C@@H](C(=C)O)C=Cc2c1cn(C)c2C(=O)Nc1ccc(F)c(C#N)c1
InChI	InChI=1S/C18H16FN5O3S/c1-10(25)15-6-4-13-16(28(21,27)23-15)9-24(2)17(13)18(26)22-12-3-5-14(19)11(7-12)8-20/h3-7,9,15,25H,1H2,2H3,(H,22,26)(H2,21,23,27)/t15-,28?/m1/s1
InChIKey	DQDLKEDJQQYEKL-AATNMNKESA-N
XLogP	2.67
TPSA	131.00 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.42
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-cyano-4-fluorophenyl)-3-(1-hydroxyethenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The IUPAC name of (3R)-N-(3-cyano-4-fluorophenyl)-3-(1-hydroxyethenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 166838946) is (3R)-N-(3-cyano-4-fluorophenyl)-3-(1-hydroxyethenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

What is the SMILES notation for (3R)-N-(3-cyano-4-fluorophenyl)-3-(1-hydroxyethenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The canonical SMILES for (3R)-N-(3-cyano-4-fluorophenyl)-3-(1-hydroxyethenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]N=S1(=O)N[C@@H](C(=C)O)C=Cc2c1cn(C)c2C(=O)Nc1ccc(F)c(C#N)c1.

What is the InChIKey of (3R)-N-(3-cyano-4-fluorophenyl)-3-(1-hydroxyethenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The InChIKey is DQDLKEDJQQYEKL-AATNMNKESA-N. The full InChI is InChI=1S/C18H16FN5O3S/c1-10(25)15-6-4-13-16(28(21,27)23-15)9-24(2)17(13)18(26)22-12-3-5-14(19)11(7-12)8-20/h3-7,9,15,25H,1H2,2H3,(H,22,26)(H2,21,23,27)/t15-,28?/m1/s1.

What are the key properties of (3R)-N-(3-cyano-4-fluorophenyl)-3-(1-hydroxyethenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

(3R)-N-(3-cyano-4-fluorophenyl)-3-(1-hydroxyethenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 401.42 g/mol, XLogP of 2.67, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(3-cyano-4-fluorophenyl)-3-(1-hydroxyethenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 166838946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).