6-fluoro-N-[4-[(5S)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-2-methylcyclohepta-2,4,6-trien-1-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide

C27H34FN5O — CID 155700715

IUPAC6-fluoro-N-[4-[(5S)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-2-methylcyclohepta-2,4,6-trien-1-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILES[H]/N=C1\CC[C@H](C)N1/C(=N/[H])C1=CC=CC(NC(=O)c2cc3c(cc2F)CCN(C(C)C)C3)C(C)=C1
InChIInChI=1S/C27H34FN5O/c1-16(2)32-11-10-19-14-23(28)22(13-21(19)15-32)27(34)31-24-7-5-6-20(12-17(24)3)26(30)33-18(4)8-9-25(33)29/h5-7,12-14,16,18,24,29-30H,8-11,15H2,1-4H3,(H,31,34)/b29-25+,30-26+/t18-,24?/m0/s1
InChIKeyZKJFIKKCUYYVRG-APAMOINCSA-N
MW463.60 g/mol
LogP4.57
Rot. Bonds4

About 6-fluoro-N-[4-[(5S)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-2-methylcyclohepta-2,4,6-trien-1-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide

6-fluoro-N-[4-[(5S)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-2-methylcyclohepta-2,4,6-trien-1-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 155700715) has the molecular formula C27H34FN5O and a molecular weight of 463.60 g/mol. Its IUPAC name is 6-fluoro-N-[4-[(5S)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-2-methylcyclohepta-2,4,6-trien-1-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[4-[(5S)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-2-methylcyclohepta-2,4,6-trien-1-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID155700715
Molecular FormulaC27H34FN5O
Molecular Weight463.60 g/mol
Exact Mass463.27
IUPAC Name6-fluoro-N-[4-[(5S)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-2-methylcyclohepta-2,4,6-trien-1-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILES[H]/N=C1\CC[C@H](C)N1/C(=N/[H])C1=CC=CC(NC(=O)c2cc3c(cc2F)CCN(C(C)C)C3)C(C)=C1
InChIInChI=1S/C27H34FN5O/c1-16(2)32-11-10-19-14-23(28)22(13-21(19)15-32)27(34)31-24-7-5-6-20(12-17(24)3)26(30)33-18(4)8-9-25(33)29/h5-7,12-14,16,18,24,29-30H,8-11,15H2,1-4H3,(H,31,34)/b29-25+,30-26+/t18-,24?/m0/s1
InChIKeyZKJFIKKCUYYVRG-APAMOINCSA-N
XLogP4.57
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 6-fluoro-N-[4-[(5S)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-2-methylcyclohepta-2,4,6-trien-1-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide with MolForge

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Related Compounds

oxolan-3-yl 7-[[4-(2-iminopyrrolidine-1-carboximidoyl)-2-methylcyclohepta-2,4,6-trien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
CID 155700623
2-(2,2-dimethylpropanoyl)-6-fluoro-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157494
6-fluoro-2-(2-hydroxy-2-methylpropanoyl)-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157405
6-fluoro-N-[(3Z,5E)-7-imino-7-(2-iminopyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-2-yl]-2-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155700636
2,2,2-trifluoroethyl 6-fluoro-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155157577
2-fluoro-4-methoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 103603318
2-chloro-4,5-difluoro-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 17173512
2-N-ethyl-6-fluoro-7-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide
CID 155157745
2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoic acid
CID 82582321
6-fluoro-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157865
propan-2-yl 7-[[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155157540
2-bromo-4-fluoro-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 51219889

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[4-[(5S)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-2-methylcyclohepta-2,4,6-trien-1-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 6-fluoro-N-[4-[(5S)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-2-methylcyclohepta-2,4,6-trien-1-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 155700715) is 6-fluoro-N-[4-[(5S)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-2-methylcyclohepta-2,4,6-trien-1-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 6-fluoro-N-[4-[(5S)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-2-methylcyclohepta-2,4,6-trien-1-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 6-fluoro-N-[4-[(5S)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-2-methylcyclohepta-2,4,6-trien-1-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is [H]/N=C1\CC[C@H](C)N1/C(=N/[H])C1=CC=CC(NC(=O)c2cc3c(cc2F)CCN(C(C)C)C3)C(C)=C1.
What is the InChIKey of 6-fluoro-N-[4-[(5S)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-2-methylcyclohepta-2,4,6-trien-1-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is ZKJFIKKCUYYVRG-APAMOINCSA-N. The full InChI is InChI=1S/C27H34FN5O/c1-16(2)32-11-10-19-14-23(28)22(13-21(19)15-32)27(34)31-24-7-5-6-20(12-17(24)3)26(30)33-18(4)8-9-25(33)29/h5-7,12-14,16,18,24,29-30H,8-11,15H2,1-4H3,(H,31,34)/b29-25+,30-26+/t18-,24?/m0/s1.
What are the key properties of 6-fluoro-N-[4-[(5S)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-2-methylcyclohepta-2,4,6-trien-1-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
6-fluoro-N-[4-[(5S)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-2-methylcyclohepta-2,4,6-trien-1-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 463.60 g/mol, XLogP of 4.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[4-[(5S)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-2-methylcyclohepta-2,4,6-trien-1-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 155700715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).