tert-butyl N-[1-(3-methyl-1,4-diazepane-1-carbonyl)cyclopropyl]carbamate;4-fluoro-5-hydroxysulfanylisoquinoline

C24H33FN4O4S — CID 143317614

IUPACtert-butyl N-[1-(3-methyl-1,4-diazepane-1-carbonyl)cyclopropyl]carbamate;4-fluoro-5-hydroxysulfanylisoquinoline
SMILESCC1CN(C(=O)C2(NC(=O)OC(C)(C)C)CC2)CCCN1.OSc1cccc2cncc(F)c12
InChIInChI=1S/C15H27N3O3.C9H6FNOS/c1-11-10-18(9-5-8-16-11)12(19)15(6-7-15)17-13(20)21-14(2,3)4;10-7-5-11-4-6-2-1-3-8(13-12)9(6)7/h11,16H,5-10H2,1-4H3,(H,17,20);1-5,12H
InChIKeyNNSZNLXCCQWYGP-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.19
Rot. Bonds3

About tert-butyl N-[1-(3-methyl-1,4-diazepane-1-carbonyl)cyclopropyl]carbamate;4-fluoro-5-hydroxysulfanylisoquinoline

tert-butyl N-[1-(3-methyl-1,4-diazepane-1-carbonyl)cyclopropyl]carbamate;4-fluoro-5-hydroxysulfanylisoquinoline (PubChem CID 143317614) has the molecular formula C24H33FN4O4S and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl N-[1-(3-methyl-1,4-diazepane-1-carbonyl)cyclopropyl]carbamate;4-fluoro-5-hydroxysulfanylisoquinoline.

Molecular Properties

Compound Nametert-butyl N-[1-(3-methyl-1,4-diazepane-1-carbonyl)cyclopropyl]carbamate;4-fluoro-5-hydroxysulfanylisoquinoline
PubChem CID143317614
Molecular FormulaC24H33FN4O4S
Molecular Weight492.62 g/mol
Exact Mass492.22
IUPAC Nametert-butyl N-[1-(3-methyl-1,4-diazepane-1-carbonyl)cyclopropyl]carbamate;4-fluoro-5-hydroxysulfanylisoquinoline
SMILESCC1CN(C(=O)C2(NC(=O)OC(C)(C)C)CC2)CCCN1.OSc1cccc2cncc(F)c12
InChIInChI=1S/C15H27N3O3.C9H6FNOS/c1-11-10-18(9-5-8-16-11)12(19)15(6-7-15)17-13(20)21-14(2,3)4;10-7-5-11-4-6-2-1-3-8(13-12)9(6)7/h11,16H,5-10H2,1-4H3,(H,17,20);1-5,12H
InChIKeyNNSZNLXCCQWYGP-UHFFFAOYSA-N
XLogP4.19
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-(3-methyl-1,4-diazepane-1-carbonyl)cyclopropyl]carbamate;4-fluoro-5-hydroxysulfanylisoquinoline with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate
CID 70949219
tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate
CID 67242641
tert-butyl (4R)-5-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-2-methyl-4-(methylamino)-5-oxopentanoate
CID 71032081
tert-butyl N-[1-[3-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]cyclobutyl]carbamate
CID 166299406
4-methyl-5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 22121952
tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 118488194
tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate
CID 59684351
(2S)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 11976410
tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperazine-1-carbonyl)piperidine-1-carboxylate
CID 166109885
(2R)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 11976409
tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate
CID 59684337
4-fluoro-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
CID 162660364

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-methyl-1,4-diazepane-1-carbonyl)cyclopropyl]carbamate;4-fluoro-5-hydroxysulfanylisoquinoline?
The IUPAC name of tert-butyl N-[1-(3-methyl-1,4-diazepane-1-carbonyl)cyclopropyl]carbamate;4-fluoro-5-hydroxysulfanylisoquinoline (CID 143317614) is tert-butyl N-[1-(3-methyl-1,4-diazepane-1-carbonyl)cyclopropyl]carbamate;4-fluoro-5-hydroxysulfanylisoquinoline.
What is the SMILES notation for tert-butyl N-[1-(3-methyl-1,4-diazepane-1-carbonyl)cyclopropyl]carbamate;4-fluoro-5-hydroxysulfanylisoquinoline?
The canonical SMILES for tert-butyl N-[1-(3-methyl-1,4-diazepane-1-carbonyl)cyclopropyl]carbamate;4-fluoro-5-hydroxysulfanylisoquinoline is CC1CN(C(=O)C2(NC(=O)OC(C)(C)C)CC2)CCCN1.OSc1cccc2cncc(F)c12.
What is the InChIKey of tert-butyl N-[1-(3-methyl-1,4-diazepane-1-carbonyl)cyclopropyl]carbamate;4-fluoro-5-hydroxysulfanylisoquinoline?
The InChIKey is NNSZNLXCCQWYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3.C9H6FNOS/c1-11-10-18(9-5-8-16-11)12(19)15(6-7-15)17-13(20)21-14(2,3)4;10-7-5-11-4-6-2-1-3-8(13-12)9(6)7/h11,16H,5-10H2,1-4H3,(H,17,20);1-5,12H.
What are the key properties of tert-butyl N-[1-(3-methyl-1,4-diazepane-1-carbonyl)cyclopropyl]carbamate;4-fluoro-5-hydroxysulfanylisoquinoline?
tert-butyl N-[1-(3-methyl-1,4-diazepane-1-carbonyl)cyclopropyl]carbamate;4-fluoro-5-hydroxysulfanylisoquinoline has a molecular weight of 492.62 g/mol, XLogP of 4.19, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-methyl-1,4-diazepane-1-carbonyl)cyclopropyl]carbamate;4-fluoro-5-hydroxysulfanylisoquinoline is sourced from PubChem (CID 143317614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).