benzyl N-[(1R,3R)-3-[(6-bromo-3-chloropyrazin-2-yl)methylcarbamoyl]cyclohexyl]carbamate

C20H22BrClN4O3 — CID 168934582

IUPACbenzyl N-[(1R,3R)-3-[(6-bromo-3-chloropyrazin-2-yl)methylcarbamoyl]cyclohexyl]carbamate
SMILESO=C(N[C@@H]1CCC[C@@H](C(=O)NCc2nc(Br)cnc2Cl)C1)OCc1ccccc1
InChIInChI=1S/C20H22BrClN4O3/c21-17-11-23-18(22)16(26-17)10-24-19(27)14-7-4-8-15(9-14)25-20(28)29-12-13-5-2-1-3-6-13/h1-3,5-6,11,14-15H,4,7-10,12H2,(H,24,27)(H,25,28)/t14-,15-/m1/s1
InChIKeyLUIXJSOKPOFGMN-HUUCEWRRSA-N
MW481.78 g/mol
LogP3.99
Rot. Bonds6

About benzyl N-[(1R,3R)-3-[(6-bromo-3-chloropyrazin-2-yl)methylcarbamoyl]cyclohexyl]carbamate

benzyl N-[(1R,3R)-3-[(6-bromo-3-chloropyrazin-2-yl)methylcarbamoyl]cyclohexyl]carbamate (PubChem CID 168934582) has the molecular formula C20H22BrClN4O3 and a molecular weight of 481.78 g/mol. Its IUPAC name is benzyl N-[(1R,3R)-3-[(6-bromo-3-chloropyrazin-2-yl)methylcarbamoyl]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,3R)-3-[(6-bromo-3-chloropyrazin-2-yl)methylcarbamoyl]cyclohexyl]carbamate
PubChem CID168934582
Molecular FormulaC20H22BrClN4O3
Molecular Weight481.78 g/mol
Exact Mass480.06
IUPAC Namebenzyl N-[(1R,3R)-3-[(6-bromo-3-chloropyrazin-2-yl)methylcarbamoyl]cyclohexyl]carbamate
SMILESO=C(N[C@@H]1CCC[C@@H](C(=O)NCc2nc(Br)cnc2Cl)C1)OCc1ccccc1
InChIInChI=1S/C20H22BrClN4O3/c21-17-11-23-18(22)16(26-17)10-24-19(27)14-7-4-8-15(9-14)25-20(28)29-12-13-5-2-1-3-6-13/h1-3,5-6,11,14-15H,4,7-10,12H2,(H,24,27)(H,25,28)/t14-,15-/m1/s1
InChIKeyLUIXJSOKPOFGMN-HUUCEWRRSA-N
XLogP3.99
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.78
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 124632395
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-(3-hydroxycyclohexyl)carbamate
CID 14476840
benzyl N-(3-methylcyclohexyl)carbamate
CID 67989254
benzyl N-[1-(5-bromo-2-chloro-3-formyl-4-pyridinyl)piperidin-4-yl]carbamate
CID 166167845
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-(3-amino-4-hydroxycyclohexyl)carbamate
CID 130143236
benzyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate;benzyl N-[(1R,3S)-3-hydroxycyclopentyl]carbamate
CID 138958096
benzyl N-[(1R,3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)cyclohexyl]carbamate
CID 123809376
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
1-cyclobutyl-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 112545077
benzyl N-[3-[(6-chloro-2-pyridinyl)amino]cyclobutyl]carbamate
CID 103393660

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,3R)-3-[(6-bromo-3-chloropyrazin-2-yl)methylcarbamoyl]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1R,3R)-3-[(6-bromo-3-chloropyrazin-2-yl)methylcarbamoyl]cyclohexyl]carbamate (CID 168934582) is benzyl N-[(1R,3R)-3-[(6-bromo-3-chloropyrazin-2-yl)methylcarbamoyl]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1R,3R)-3-[(6-bromo-3-chloropyrazin-2-yl)methylcarbamoyl]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1R,3R)-3-[(6-bromo-3-chloropyrazin-2-yl)methylcarbamoyl]cyclohexyl]carbamate is O=C(N[C@@H]1CCC[C@@H](C(=O)NCc2nc(Br)cnc2Cl)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1R,3R)-3-[(6-bromo-3-chloropyrazin-2-yl)methylcarbamoyl]cyclohexyl]carbamate?
The InChIKey is LUIXJSOKPOFGMN-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H22BrClN4O3/c21-17-11-23-18(22)16(26-17)10-24-19(27)14-7-4-8-15(9-14)25-20(28)29-12-13-5-2-1-3-6-13/h1-3,5-6,11,14-15H,4,7-10,12H2,(H,24,27)(H,25,28)/t14-,15-/m1/s1.
What are the key properties of benzyl N-[(1R,3R)-3-[(6-bromo-3-chloropyrazin-2-yl)methylcarbamoyl]cyclohexyl]carbamate?
benzyl N-[(1R,3R)-3-[(6-bromo-3-chloropyrazin-2-yl)methylcarbamoyl]cyclohexyl]carbamate has a molecular weight of 481.78 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,3R)-3-[(6-bromo-3-chloropyrazin-2-yl)methylcarbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 168934582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).