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

C19H18FN5OS — CID 154991285

IUPACN-(3-cyano-4-fluorophenyl)-3-cyclopropyl-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]/N=S1\NC(C2CC2)C=Cc2c1cn(C)c2C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C19H18FN5OS/c1-25-10-17-14(5-7-16(11-2-3-11)24-27(17)22)18(25)19(26)23-13-4-6-15(20)12(8-13)9-21/h4-8,10-11,16H,2-3H2,1H3,(H2,22,24)(H,23,26)
InChIKeyJRONVRZKFRYGJN-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.34
Rot. Bonds3

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

N-(3-cyano-4-fluorophenyl)-3-cyclopropyl-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 154991285) has the molecular formula C19H18FN5OS and a molecular weight of 383.45 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-3-cyclopropyl-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-3-cyclopropyl-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID154991285
Molecular FormulaC19H18FN5OS
Molecular Weight383.45 g/mol
Exact Mass383.12
IUPAC NameN-(3-cyano-4-fluorophenyl)-3-cyclopropyl-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]/N=S1\NC(C2CC2)C=Cc2c1cn(C)c2C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C19H18FN5OS/c1-25-10-17-14(5-7-16(11-2-3-11)24-27(17)22)18(25)19(26)23-13-4-6-15(20)12(8-13)9-21/h4-8,10-11,16H,2-3H2,1H3,(H2,22,24)(H,23,26)
InChIKeyJRONVRZKFRYGJN-UHFFFAOYSA-N
XLogP3.34
TPSA93.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607624
3-cyclopropyl-1-imino-7-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 166838971
N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607961
N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607622
N-(3-cyano-4-fluorophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 166838922
3-cyclohexyl-N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607601
N-(3,4-difluorophenyl)-3-(hydroxymethyl)-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607987
N-(3-cyano-4-fluorophenyl)-7-methyl-1-oxo-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 139471292
N-(3-cyano-4-fluorophenyl)-7-methyl-1-methylimino-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607835
(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
N-(3-cyano-4-fluorophenyl)-1-ethylimino-7-methyl-3-(4-phenylbutan-2-yl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607692
N-(3-cyano-4-fluorophenyl)-3-(2-hydroxybut-3-en-2-yl)-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;ethane
CID 154682126

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-3-cyclopropyl-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-3-cyclopropyl-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 154991285) is N-(3-cyano-4-fluorophenyl)-3-cyclopropyl-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-3-cyclopropyl-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-3-cyclopropyl-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]/N=S1\NC(C2CC2)C=Cc2c1cn(C)c2C(=O)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-3-cyclopropyl-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is JRONVRZKFRYGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5OS/c1-25-10-17-14(5-7-16(11-2-3-11)24-27(17)22)18(25)19(26)23-13-4-6-15(20)12(8-13)9-21/h4-8,10-11,16H,2-3H2,1H3,(H2,22,24)(H,23,26).
What are the key properties of N-(3-cyano-4-fluorophenyl)-3-cyclopropyl-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
N-(3-cyano-4-fluorophenyl)-3-cyclopropyl-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-3-cyclopropyl-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 154991285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).