2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one

C18H21FN4O3S — CID 89301005

IUPAC2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESC=C(N)C(=O)N1CCCN(S(=O)(=O)c2cccc3cncc(F)c23)[C@@H](C)C1
InChIInChI=1S/C18H21FN4O3S/c1-12-11-22(18(24)13(2)20)7-4-8-23(12)27(25,26)16-6-3-5-14-9-21-10-15(19)17(14)16/h3,5-6,9-10,12H,2,4,7-8,11,20H2,1H3/t12-/m0/s1
InChIKeyOPLRMOOQXZTFEP-LBPRGKRZSA-N
MW392.46 g/mol
LogP1.46
Rot. Bonds3

About 2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one

2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 89301005) has the molecular formula C18H21FN4O3S and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID89301005
Molecular FormulaC18H21FN4O3S
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC Name2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESC=C(N)C(=O)N1CCCN(S(=O)(=O)c2cccc3cncc(F)c23)[C@@H](C)C1
InChIInChI=1S/C18H21FN4O3S/c1-12-11-22(18(24)13(2)20)7-4-8-23(12)27(25,26)16-6-3-5-14-9-21-10-15(19)17(14)16/h3,5-6,9-10,12H,2,4,7-8,11,20H2,1H3/t12-/m0/s1
InChIKeyOPLRMOOQXZTFEP-LBPRGKRZSA-N
XLogP1.46
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of 2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one (CID 89301005) is 2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one is C=C(N)C(=O)N1CCCN(S(=O)(=O)c2cccc3cncc(F)c23)[C@@H](C)C1.
What is the InChIKey of 2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is OPLRMOOQXZTFEP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21FN4O3S/c1-12-11-22(18(24)13(2)20)7-4-8-23(12)27(25,26)16-6-3-5-14-9-21-10-15(19)17(14)16/h3,5-6,9-10,12H,2,4,7-8,11,20H2,1H3/t12-/m0/s1.
What are the key properties of 2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one?
2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 392.46 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 89301005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).