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

C21H29FN4O3S — CID 11976410

IUPAC(2S)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-4-methylpentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCCN(S(=O)(=O)c2cccc3cncc(F)c23)[C@@H](C)C1
InChIInChI=1S/C21H29FN4O3S/c1-14(2)10-18(23)21(27)25-8-5-9-26(15(3)13-25)30(28,29)19-7-4-6-16-11-24-12-17(22)20(16)19/h4,6-7,11-12,14-15,18H,5,8-10,13,23H2,1-3H3/t15-,18-/m0/s1
InChIKeyKYVNEUQJYGVARY-YJBOKZPZSA-N
MW436.55 g/mol
LogP2.36
Rot. Bonds5

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

(2S)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-4-methylpentan-1-one (PubChem CID 11976410) has the molecular formula C21H29FN4O3S and a molecular weight of 436.55 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-4-methylpentan-1-one
PubChem CID11976410
Molecular FormulaC21H29FN4O3S
Molecular Weight436.55 g/mol
Exact Mass436.19
IUPAC Name(2S)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-4-methylpentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCCN(S(=O)(=O)c2cccc3cncc(F)c23)[C@@H](C)C1
InChIInChI=1S/C21H29FN4O3S/c1-14(2)10-18(23)21(27)25-8-5-9-26(15(3)13-25)30(28,29)19-7-4-6-16-11-24-12-17(22)20(16)19/h4,6-7,11-12,14-15,18H,5,8-10,13,23H2,1-3H3/t15-,18-/m0/s1
InChIKeyKYVNEUQJYGVARY-YJBOKZPZSA-N
XLogP2.36
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-4-methylpentan-1-one?
The IUPAC name of (2S)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-4-methylpentan-1-one (CID 11976410) is (2S)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-4-methylpentan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-4-methylpentan-1-one is CC(C)C[C@H](N)C(=O)N1CCCN(S(=O)(=O)c2cccc3cncc(F)c23)[C@@H](C)C1.
What is the InChIKey of (2S)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-4-methylpentan-1-one?
The InChIKey is KYVNEUQJYGVARY-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H29FN4O3S/c1-14(2)10-18(23)21(27)25-8-5-9-26(15(3)13-25)30(28,29)19-7-4-6-16-11-24-12-17(22)20(16)19/h4,6-7,11-12,14-15,18H,5,8-10,13,23H2,1-3H3/t15-,18-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-4-methylpentan-1-one?
(2S)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-4-methylpentan-1-one has a molecular weight of 436.55 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 11976410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).