tert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate

C24H31FN4O5S — CID 70949219

IUPACtert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate
SMILESC[C@H]1CN(C(=O)C2(NC(=O)OC(C)(C)C)CC2)CCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIInChI=1S/C24H31FN4O5S/c1-16-15-28(21(30)24(9-10-24)27-22(31)34-23(2,3)4)11-6-12-29(16)35(32,33)19-8-5-7-17-13-26-14-18(25)20(17)19/h5,7-8,13-14,16H,6,9-12,15H2,1-4H3,(H,27,31)/t16-/m0/s1
InChIKeySINHBVCYKPENEP-INIZCTEOSA-N
MW506.60 g/mol
LogP3.04
Rot. Bonds4

About tert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate

tert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate (PubChem CID 70949219) has the molecular formula C24H31FN4O5S and a molecular weight of 506.60 g/mol. Its IUPAC name is tert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate
PubChem CID70949219
Molecular FormulaC24H31FN4O5S
Molecular Weight506.60 g/mol
Exact Mass506.20
IUPAC Nametert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate
SMILESC[C@H]1CN(C(=O)C2(NC(=O)OC(C)(C)C)CC2)CCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIInChI=1S/C24H31FN4O5S/c1-16-15-28(21(30)24(9-10-24)27-22(31)34-23(2,3)4)11-6-12-29(16)35(32,33)19-8-5-7-17-13-26-14-18(25)20(17)19/h5,7-8,13-14,16H,6,9-12,15H2,1-4H3,(H,27,31)/t16-/m0/s1
InChIKeySINHBVCYKPENEP-INIZCTEOSA-N
XLogP3.04
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(3-methyl-1,4-diazepane-1-carbonyl)cyclopropyl]carbamate;4-fluoro-5-hydroxysulfanylisoquinoline
CID 143317614
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
2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 89301005
(2R)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 11976409
(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 (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate
CID 59684351
tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate
CID 67242641
tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate
CID 59684337
2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 71609540
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
4-fluoro-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
CID 162660364
1-[5-(4-fluoroisoquinolin-5-yl)sulfonyl-6-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]ethanone
CID 146621170

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate (CID 70949219) is tert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate is C[C@H]1CN(C(=O)C2(NC(=O)OC(C)(C)C)CC2)CCCN1S(=O)(=O)c1cccc2cncc(F)c12.
What is the InChIKey of tert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate?
The InChIKey is SINHBVCYKPENEP-INIZCTEOSA-N. The full InChI is InChI=1S/C24H31FN4O5S/c1-16-15-28(21(30)24(9-10-24)27-22(31)34-23(2,3)4)11-6-12-29(16)35(32,33)19-8-5-7-17-13-26-14-18(25)20(17)19/h5,7-8,13-14,16H,6,9-12,15H2,1-4H3,(H,27,31)/t16-/m0/s1.
What are the key properties of tert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate?
tert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate has a molecular weight of 506.60 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate is sourced from PubChem (CID 70949219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).