[3-[(3-amino-3-oxopropyl)carbamoyl]-5-(2-bromo-5-fluorophenoxy)-6-(2-chloroethylcarbamoyloxy)cyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate

C22H26BrCl2FN4O7 — CID 3739884

IUPAC[3-[(3-amino-3-oxopropyl)carbamoyl]-5-(2-bromo-5-fluorophenoxy)-6-(2-chloroethylcarbamoyloxy)cyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate
SMILESNC(=O)CCNC(=O)C1=CC(Oc2cc(F)ccc2Br)C(OC(=O)NCCCl)C(OC(=O)NCCCl)C1
InChIInChI=1S/C22H26BrCl2FN4O7/c23-14-2-1-13(26)11-15(14)35-16-9-12(20(32)28-6-3-18(27)31)10-17(36-21(33)29-7-4-24)19(16)37-22(34)30-8-5-25/h1-2,9,11,16-17,19H,3-8,10H2,(H2,27,31)(H,28,32)(H,29,33)(H,30,34)
InChIKeyRVKBXIFPXIMVHJ-UHFFFAOYSA-N
MW628.28 g/mol
LogP2.32
Rot. Bonds12

About [3-[(3-amino-3-oxopropyl)carbamoyl]-5-(2-bromo-5-fluorophenoxy)-6-(2-chloroethylcarbamoyloxy)cyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate

[3-[(3-amino-3-oxopropyl)carbamoyl]-5-(2-bromo-5-fluorophenoxy)-6-(2-chloroethylcarbamoyloxy)cyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate (PubChem CID 3739884) has the molecular formula C22H26BrCl2FN4O7 and a molecular weight of 628.28 g/mol. Its IUPAC name is [3-[(3-amino-3-oxopropyl)carbamoyl]-5-(2-bromo-5-fluorophenoxy)-6-(2-chloroethylcarbamoyloxy)cyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate.

Molecular Properties

Compound Name[3-[(3-amino-3-oxopropyl)carbamoyl]-5-(2-bromo-5-fluorophenoxy)-6-(2-chloroethylcarbamoyloxy)cyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate
PubChem CID3739884
Molecular FormulaC22H26BrCl2FN4O7
Molecular Weight628.28 g/mol
Exact Mass626.03
IUPAC Name[3-[(3-amino-3-oxopropyl)carbamoyl]-5-(2-bromo-5-fluorophenoxy)-6-(2-chloroethylcarbamoyloxy)cyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate
SMILESNC(=O)CCNC(=O)C1=CC(Oc2cc(F)ccc2Br)C(OC(=O)NCCCl)C(OC(=O)NCCCl)C1
InChIInChI=1S/C22H26BrCl2FN4O7/c23-14-2-1-13(26)11-15(14)35-16-9-12(20(32)28-6-3-18(27)31)10-17(36-21(33)29-7-4-24)19(16)37-22(34)30-8-5-25/h1-2,9,11,16-17,19H,3-8,10H2,(H2,27,31)(H,28,32)(H,29,33)(H,30,34)
InChIKeyRVKBXIFPXIMVHJ-UHFFFAOYSA-N
XLogP2.32
TPSA158.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.28
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-oxopropyl)-4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carboxamide
CID 3415014
(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(2-bromo-5-fluorophenoxy)-4,5-dihydroxycyclohexene-1-carboxamide
CID 7134250
N-(3-amino-3-oxopropyl)-3-(2-bromo-5-fluorophenyl)propanamide
CID 86788556
2-(2-bromo-5-fluorophenoxy)acetamide
CID 81494596
3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 66696800
N-(3-amino-3-oxopropyl)-2-bromo-5-sulfanylbenzamide
CID 107023003
2-bromo-N-[3-(2-chloroethoxy)propyl]-5-fluorobenzamide
CID 106306823
N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
CID 119375106
N-(3-amino-3-oxopropyl)-3-bromo-2-fluorobenzamide
CID 106548051
N-(3-amino-3-oxopropyl)-5-bromo-2-fluorobenzamide
CID 43553754
N-(3-amino-3-oxopropyl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide
CID 3703993
tert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate
CID 116659251

Frequently Asked Questions

What is the IUPAC name of [3-[(3-amino-3-oxopropyl)carbamoyl]-5-(2-bromo-5-fluorophenoxy)-6-(2-chloroethylcarbamoyloxy)cyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate?
The IUPAC name of [3-[(3-amino-3-oxopropyl)carbamoyl]-5-(2-bromo-5-fluorophenoxy)-6-(2-chloroethylcarbamoyloxy)cyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate (CID 3739884) is [3-[(3-amino-3-oxopropyl)carbamoyl]-5-(2-bromo-5-fluorophenoxy)-6-(2-chloroethylcarbamoyloxy)cyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate.
What is the SMILES notation for [3-[(3-amino-3-oxopropyl)carbamoyl]-5-(2-bromo-5-fluorophenoxy)-6-(2-chloroethylcarbamoyloxy)cyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate?
The canonical SMILES for [3-[(3-amino-3-oxopropyl)carbamoyl]-5-(2-bromo-5-fluorophenoxy)-6-(2-chloroethylcarbamoyloxy)cyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate is NC(=O)CCNC(=O)C1=CC(Oc2cc(F)ccc2Br)C(OC(=O)NCCCl)C(OC(=O)NCCCl)C1.
What is the InChIKey of [3-[(3-amino-3-oxopropyl)carbamoyl]-5-(2-bromo-5-fluorophenoxy)-6-(2-chloroethylcarbamoyloxy)cyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate?
The InChIKey is RVKBXIFPXIMVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrCl2FN4O7/c23-14-2-1-13(26)11-15(14)35-16-9-12(20(32)28-6-3-18(27)31)10-17(36-21(33)29-7-4-24)19(16)37-22(34)30-8-5-25/h1-2,9,11,16-17,19H,3-8,10H2,(H2,27,31)(H,28,32)(H,29,33)(H,30,34).
What are the key properties of [3-[(3-amino-3-oxopropyl)carbamoyl]-5-(2-bromo-5-fluorophenoxy)-6-(2-chloroethylcarbamoyloxy)cyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate?
[3-[(3-amino-3-oxopropyl)carbamoyl]-5-(2-bromo-5-fluorophenoxy)-6-(2-chloroethylcarbamoyloxy)cyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate has a molecular weight of 628.28 g/mol, XLogP of 2.32, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-amino-3-oxopropyl)carbamoyl]-5-(2-bromo-5-fluorophenoxy)-6-(2-chloroethylcarbamoyloxy)cyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate is sourced from PubChem (CID 3739884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).