N-[5-[1-[(4-fluorophenyl)methyl]-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylpent-4-ynyl]formamide

C27H33FN2O — CID 175076463

IUPACN-[5-[1-[(4-fluorophenyl)methyl]-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylpent-4-ynyl]formamide
SMILESCc1cc2c(c(C)c1C#CC(C)(C)CCNC=O)CCCCN2Cc1ccc(F)cc1
InChIInChI=1S/C27H33FN2O/c1-20-17-26-25(21(2)24(20)12-13-27(3,4)14-15-29-19-31)7-5-6-16-30(26)18-22-8-10-23(28)11-9-22/h8-11,17,19H,5-7,14-16,18H2,1-4H3,(H,29,31)
InChIKeyGWQTYNCOTFENLR-UHFFFAOYSA-N
MW420.57 g/mol
LogP5.30
Rot. Bonds6

About N-[5-[1-[(4-fluorophenyl)methyl]-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylpent-4-ynyl]formamide

N-[5-[1-[(4-fluorophenyl)methyl]-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylpent-4-ynyl]formamide (PubChem CID 175076463) has the molecular formula C27H33FN2O and a molecular weight of 420.57 g/mol. Its IUPAC name is N-[5-[1-[(4-fluorophenyl)methyl]-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylpent-4-ynyl]formamide.

Molecular Properties

Compound NameN-[5-[1-[(4-fluorophenyl)methyl]-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylpent-4-ynyl]formamide
PubChem CID175076463
Molecular FormulaC27H33FN2O
Molecular Weight420.57 g/mol
Exact Mass420.26
IUPAC NameN-[5-[1-[(4-fluorophenyl)methyl]-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylpent-4-ynyl]formamide
SMILESCc1cc2c(c(C)c1C#CC(C)(C)CCNC=O)CCCCN2Cc1ccc(F)cc1
InChIInChI=1S/C27H33FN2O/c1-20-17-26-25(21(2)24(20)12-13-27(3,4)14-15-29-19-31)7-5-6-16-30(26)18-22-8-10-23(28)11-9-22/h8-11,17,19H,5-7,14-16,18H2,1-4H3,(H,29,31)
InChIKeyGWQTYNCOTFENLR-UHFFFAOYSA-N
XLogP5.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[(4-fluorophenyl)methyl]-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylpent-4-ynyl]formamide?
The IUPAC name of N-[5-[1-[(4-fluorophenyl)methyl]-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylpent-4-ynyl]formamide (CID 175076463) is N-[5-[1-[(4-fluorophenyl)methyl]-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylpent-4-ynyl]formamide.
What is the SMILES notation for N-[5-[1-[(4-fluorophenyl)methyl]-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylpent-4-ynyl]formamide?
The canonical SMILES for N-[5-[1-[(4-fluorophenyl)methyl]-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylpent-4-ynyl]formamide is Cc1cc2c(c(C)c1C#CC(C)(C)CCNC=O)CCCCN2Cc1ccc(F)cc1.
What is the InChIKey of N-[5-[1-[(4-fluorophenyl)methyl]-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylpent-4-ynyl]formamide?
The InChIKey is GWQTYNCOTFENLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O/c1-20-17-26-25(21(2)24(20)12-13-27(3,4)14-15-29-19-31)7-5-6-16-30(26)18-22-8-10-23(28)11-9-22/h8-11,17,19H,5-7,14-16,18H2,1-4H3,(H,29,31).
What are the key properties of N-[5-[1-[(4-fluorophenyl)methyl]-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylpent-4-ynyl]formamide?
N-[5-[1-[(4-fluorophenyl)methyl]-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylpent-4-ynyl]formamide has a molecular weight of 420.57 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[(4-fluorophenyl)methyl]-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylpent-4-ynyl]formamide is sourced from PubChem (CID 175076463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).