fluoro 2-amino-7-[2-methyl-4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepine-4-carboxylate

C24H24FN3O2 — CID 130350238

IUPACfluoro 2-amino-7-[2-methyl-4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepine-4-carboxylate
SMILESC=C(c1ccc(-c2ccc3c(c2)C=C(C(=O)OF)CC(N)=N3)c(C)c1)N1CCCC1
InChIInChI=1S/C24H24FN3O2/c1-15-11-17(16(2)28-9-3-4-10-28)5-7-21(15)18-6-8-22-19(12-18)13-20(24(29)30-25)14-23(26)27-22/h5-8,11-13H,2-4,9-10,14H2,1H3,(H2,26,27)
InChIKeyYVKSPJNFNHNKCG-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.93
Rot. Bonds4

About fluoro 2-amino-7-[2-methyl-4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepine-4-carboxylate

fluoro 2-amino-7-[2-methyl-4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepine-4-carboxylate (PubChem CID 130350238) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is fluoro 2-amino-7-[2-methyl-4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Namefluoro 2-amino-7-[2-methyl-4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepine-4-carboxylate
PubChem CID130350238
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Namefluoro 2-amino-7-[2-methyl-4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepine-4-carboxylate
SMILESC=C(c1ccc(-c2ccc3c(c2)C=C(C(=O)OF)CC(N)=N3)c(C)c1)N1CCCC1
InChIInChI=1S/C24H24FN3O2/c1-15-11-17(16(2)28-9-3-4-10-28)5-7-21(15)18-6-8-22-19(12-18)13-20(24(29)30-25)14-23(26)27-22/h5-8,11-13H,2-4,9-10,14H2,1H3,(H2,26,27)
InChIKeyYVKSPJNFNHNKCG-UHFFFAOYSA-N
XLogP4.93
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of fluoro 2-amino-7-[2-methyl-4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepine-4-carboxylate?
The IUPAC name of fluoro 2-amino-7-[2-methyl-4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepine-4-carboxylate (CID 130350238) is fluoro 2-amino-7-[2-methyl-4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepine-4-carboxylate.
What is the SMILES notation for fluoro 2-amino-7-[2-methyl-4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepine-4-carboxylate?
The canonical SMILES for fluoro 2-amino-7-[2-methyl-4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepine-4-carboxylate is C=C(c1ccc(-c2ccc3c(c2)C=C(C(=O)OF)CC(N)=N3)c(C)c1)N1CCCC1.
What is the InChIKey of fluoro 2-amino-7-[2-methyl-4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepine-4-carboxylate?
The InChIKey is YVKSPJNFNHNKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-15-11-17(16(2)28-9-3-4-10-28)5-7-21(15)18-6-8-22-19(12-18)13-20(24(29)30-25)14-23(26)27-22/h5-8,11-13H,2-4,9-10,14H2,1H3,(H2,26,27).
What are the key properties of fluoro 2-amino-7-[2-methyl-4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepine-4-carboxylate?
fluoro 2-amino-7-[2-methyl-4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepine-4-carboxylate has a molecular weight of 405.47 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-amino-7-[2-methyl-4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 130350238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).