1-[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]-3-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]urea

C15H18ClF2N3O2 — CID 167865704

IUPAC1-[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]-3-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]urea
SMILESO=C(NCc1c(Cl)cccc1OC(F)F)N[C@@H]1C[C@H]2CN[C@@H]1C2
InChIInChI=1S/C15H18ClF2N3O2/c16-10-2-1-3-13(23-14(17)18)9(10)7-20-15(22)21-12-5-8-4-11(12)19-6-8/h1-3,8,11-12,14,19H,4-7H2,(H2,20,21,22)/t8-,11+,12+/m0/s1
InChIKeyBQCZGQQUDKFTNW-XXILOJSOSA-N
MW345.78 g/mol
LogP2.49
Rot. Bonds5

About 1-[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]-3-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]urea

1-[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]-3-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]urea (PubChem CID 167865704) has the molecular formula C15H18ClF2N3O2 and a molecular weight of 345.78 g/mol. Its IUPAC name is 1-[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]-3-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]-3-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]urea
PubChem CID167865704
Molecular FormulaC15H18ClF2N3O2
Molecular Weight345.78 g/mol
Exact Mass345.11
IUPAC Name1-[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]-3-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]urea
SMILESO=C(NCc1c(Cl)cccc1OC(F)F)N[C@@H]1C[C@H]2CN[C@@H]1C2
InChIInChI=1S/C15H18ClF2N3O2/c16-10-2-1-3-13(23-14(17)18)9(10)7-20-15(22)21-12-5-8-4-11(12)19-6-8/h1-3,8,11-12,14,19H,4-7H2,(H2,20,21,22)/t8-,11+,12+/m0/s1
InChIKeyBQCZGQQUDKFTNW-XXILOJSOSA-N
XLogP2.49
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-chloro-6-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 78957726
4-amino-N-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-2-cyclopropylpyrimidine-5-carboxamide
CID 138987369
N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]oxane-3-carboxamide
CID 71985920
3-[2-chloro-6-(difluoromethoxy)phenyl]propanal
CID 134621463
(2S,4R)-N-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151108
1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea
CID 103293245
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-(3-hydroxypropyl)urea
CID 111509592
1-chloro-2-(3-chloropropyl)-3-(difluoromethoxy)benzene
CID 118836110
N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 71985912
2-[(2,6-dichlorophenyl)methylcarbamoylamino]acetic acid
CID 28880664
1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 103293265
1-[2-(2,6-dichlorophenyl)ethyl]-3-(2-phenylcyclopropyl)urea
CID 3323199

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]-3-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]-3-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]urea (CID 167865704) is 1-[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]-3-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]-3-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]-3-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]urea is O=C(NCc1c(Cl)cccc1OC(F)F)N[C@@H]1C[C@H]2CN[C@@H]1C2.
What is the InChIKey of 1-[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]-3-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]urea?
The InChIKey is BQCZGQQUDKFTNW-XXILOJSOSA-N. The full InChI is InChI=1S/C15H18ClF2N3O2/c16-10-2-1-3-13(23-14(17)18)9(10)7-20-15(22)21-12-5-8-4-11(12)19-6-8/h1-3,8,11-12,14,19H,4-7H2,(H2,20,21,22)/t8-,11+,12+/m0/s1.
What are the key properties of 1-[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]-3-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]urea?
1-[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]-3-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]urea has a molecular weight of 345.78 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]-3-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 167865704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).