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

C20H27FN4O3S — CID 11976409

IUPAC(2R)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](N)C(=O)N1CCCN(S(=O)(=O)c2cccc3cncc(F)c23)[C@@H](C)C1
InChIInChI=1S/C20H27FN4O3S/c1-13(2)19(22)20(26)24-8-5-9-25(14(3)12-24)29(27,28)17-7-4-6-15-10-23-11-16(21)18(15)17/h4,6-7,10-11,13-14,19H,5,8-9,12,22H2,1-3H3/t14-,19+/m0/s1
InChIKeyBBBYBXDUEPLOGA-IFXJQAMLSA-N
MW422.53 g/mol
LogP1.97
Rot. Bonds4

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

(2R)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-3-methylbutan-1-one (PubChem CID 11976409) has the molecular formula C20H27FN4O3S and a molecular weight of 422.53 g/mol. Its IUPAC name is (2R)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-3-methylbutan-1-one
PubChem CID11976409
Molecular FormulaC20H27FN4O3S
Molecular Weight422.53 g/mol
Exact Mass422.18
IUPAC Name(2R)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](N)C(=O)N1CCCN(S(=O)(=O)c2cccc3cncc(F)c23)[C@@H](C)C1
InChIInChI=1S/C20H27FN4O3S/c1-13(2)19(22)20(26)24-8-5-9-25(14(3)12-24)29(27,28)17-7-4-6-15-10-23-11-16(21)18(15)17/h4,6-7,10-11,13-14,19H,5,8-9,12,22H2,1-3H3/t14-,19+/m0/s1
InChIKeyBBBYBXDUEPLOGA-IFXJQAMLSA-N
XLogP1.97
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2R)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-3-methylbutan-1-one (CID 11976409) is (2R)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2R)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-3-methylbutan-1-one is CC(C)[C@@H](N)C(=O)N1CCCN(S(=O)(=O)c2cccc3cncc(F)c23)[C@@H](C)C1.
What is the InChIKey of (2R)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The InChIKey is BBBYBXDUEPLOGA-IFXJQAMLSA-N. The full InChI is InChI=1S/C20H27FN4O3S/c1-13(2)19(22)20(26)24-8-5-9-25(14(3)12-24)29(27,28)17-7-4-6-15-10-23-11-16(21)18(15)17/h4,6-7,10-11,13-14,19H,5,8-9,12,22H2,1-3H3/t14-,19+/m0/s1.
What are the key properties of (2R)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-3-methylbutan-1-one?
(2R)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-3-methylbutan-1-one has a molecular weight of 422.53 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 11976409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).