benzyl N-[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-3-yl]methyl]carbamate;benzyl N-(pyrrolidin-3-ylmethyl)carbamate;1-chloro-7-fluoroisoquinoline;hydrochloride

C44H46Cl2F2N6O4 — CID 159813908

IUPACbenzyl N-[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-3-yl]methyl]carbamate;benzyl N-(pyrrolidin-3-ylmethyl)carbamate;1-chloro-7-fluoroisoquinoline;hydrochloride
SMILESCl.Fc1ccc2ccnc(Cl)c2c1.O=C(NCC1CCN(c2nccc3ccc(F)cc23)C1)OCc1ccccc1.O=C(NCC1CCNC1)OCc1ccccc1
InChIInChI=1S/C22H22FN3O2.C13H18N2O2.C9H5ClFN.ClH/c23-19-7-6-18-8-10-24-21(20(18)12-19)26-11-9-17(14-26)13-25-22(27)28-15-16-4-2-1-3-5-16;16-13(15-9-12-6-7-14-8-12)17-10-11-4-2-1-3-5-11;10-9-8-5-7(11)2-1-6(8)3-4-12-9;/h1-8,10,12,17H,9,11,13-15H2,(H,25,27);1-5,12,14H,6-10H2,(H,15,16);1-5H;1H
InChIKeyHKCHDWLYFMWEDN-UHFFFAOYSA-N
MW831.79 g/mol
LogP9.10
Rot. Bonds9

About benzyl N-[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-3-yl]methyl]carbamate;benzyl N-(pyrrolidin-3-ylmethyl)carbamate;1-chloro-7-fluoroisoquinoline;hydrochloride

benzyl N-[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-3-yl]methyl]carbamate;benzyl N-(pyrrolidin-3-ylmethyl)carbamate;1-chloro-7-fluoroisoquinoline;hydrochloride (PubChem CID 159813908) has the molecular formula C44H46Cl2F2N6O4 and a molecular weight of 831.79 g/mol. Its IUPAC name is benzyl N-[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-3-yl]methyl]carbamate;benzyl N-(pyrrolidin-3-ylmethyl)carbamate;1-chloro-7-fluoroisoquinoline;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-3-yl]methyl]carbamate;benzyl N-(pyrrolidin-3-ylmethyl)carbamate;1-chloro-7-fluoroisoquinoline;hydrochloride
PubChem CID159813908
Molecular FormulaC44H46Cl2F2N6O4
Molecular Weight831.79 g/mol
Exact Mass830.29
IUPAC Namebenzyl N-[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-3-yl]methyl]carbamate;benzyl N-(pyrrolidin-3-ylmethyl)carbamate;1-chloro-7-fluoroisoquinoline;hydrochloride
SMILESCl.Fc1ccc2ccnc(Cl)c2c1.O=C(NCC1CCN(c2nccc3ccc(F)cc23)C1)OCc1ccccc1.O=C(NCC1CCNC1)OCc1ccccc1
InChIInChI=1S/C22H22FN3O2.C13H18N2O2.C9H5ClFN.ClH/c23-19-7-6-18-8-10-24-21(20(18)12-19)26-11-9-17(14-26)13-25-22(27)28-15-16-4-2-1-3-5-16;16-13(15-9-12-6-7-14-8-12)17-10-11-4-2-1-3-5-11;10-9-8-5-7(11)2-1-6(8)3-4-12-9;/h1-8,10,12,17H,9,11,13-15H2,(H,25,27);1-5,12,14H,6-10H2,(H,15,16);1-5H;1H
InChIKeyHKCHDWLYFMWEDN-UHFFFAOYSA-N
XLogP9.10
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.79
LogP ≤ 59.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze benzyl N-[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-3-yl]methyl]carbamate;benzyl N-(pyrrolidin-3-ylmethyl)carbamate;1-chloro-7-fluoroisoquinoline;hydrochloride with MolForge

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Related Compounds

1-(7-fluoroisoquinolin-1-yl)-3-phenylmethoxypiperidin-4-amine
CID 121415479
benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride
CID 118798557
ethyl 4-amino-1-(7-fluoroisoquinolin-1-yl)piperidine-3-carboxylate;hydrochloride
CID 121415486
benzyl N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate
CID 97170433
[2-(methylamino)-2-oxoethyl] N-[(1-isoquinolin-1-ylpiperidin-4-yl)methyl]carbamate;hydrochloride
CID 140515620
benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride
CID 168885230
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
N-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119854923
[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]methanol
CID 121417659
3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 22350247
2-[3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid
CID 66566865
2-[(3S)-3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid
CID 96554065

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-3-yl]methyl]carbamate;benzyl N-(pyrrolidin-3-ylmethyl)carbamate;1-chloro-7-fluoroisoquinoline;hydrochloride?
The IUPAC name of benzyl N-[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-3-yl]methyl]carbamate;benzyl N-(pyrrolidin-3-ylmethyl)carbamate;1-chloro-7-fluoroisoquinoline;hydrochloride (CID 159813908) is benzyl N-[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-3-yl]methyl]carbamate;benzyl N-(pyrrolidin-3-ylmethyl)carbamate;1-chloro-7-fluoroisoquinoline;hydrochloride.
What is the SMILES notation for benzyl N-[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-3-yl]methyl]carbamate;benzyl N-(pyrrolidin-3-ylmethyl)carbamate;1-chloro-7-fluoroisoquinoline;hydrochloride?
The canonical SMILES for benzyl N-[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-3-yl]methyl]carbamate;benzyl N-(pyrrolidin-3-ylmethyl)carbamate;1-chloro-7-fluoroisoquinoline;hydrochloride is Cl.Fc1ccc2ccnc(Cl)c2c1.O=C(NCC1CCN(c2nccc3ccc(F)cc23)C1)OCc1ccccc1.O=C(NCC1CCNC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-3-yl]methyl]carbamate;benzyl N-(pyrrolidin-3-ylmethyl)carbamate;1-chloro-7-fluoroisoquinoline;hydrochloride?
The InChIKey is HKCHDWLYFMWEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2.C13H18N2O2.C9H5ClFN.ClH/c23-19-7-6-18-8-10-24-21(20(18)12-19)26-11-9-17(14-26)13-25-22(27)28-15-16-4-2-1-3-5-16;16-13(15-9-12-6-7-14-8-12)17-10-11-4-2-1-3-5-11;10-9-8-5-7(11)2-1-6(8)3-4-12-9;/h1-8,10,12,17H,9,11,13-15H2,(H,25,27);1-5,12,14H,6-10H2,(H,15,16);1-5H;1H.
What are the key properties of benzyl N-[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-3-yl]methyl]carbamate;benzyl N-(pyrrolidin-3-ylmethyl)carbamate;1-chloro-7-fluoroisoquinoline;hydrochloride?
benzyl N-[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-3-yl]methyl]carbamate;benzyl N-(pyrrolidin-3-ylmethyl)carbamate;1-chloro-7-fluoroisoquinoline;hydrochloride has a molecular weight of 831.79 g/mol, XLogP of 9.10, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-3-yl]methyl]carbamate;benzyl N-(pyrrolidin-3-ylmethyl)carbamate;1-chloro-7-fluoroisoquinoline;hydrochloride is sourced from PubChem (CID 159813908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).