N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-(2-methylimidazol-1-yl)pyrazin-2-amine

C18H18ClN5O — CID 133436007

IUPACN-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-(2-methylimidazol-1-yl)pyrazin-2-amine
SMILESCc1nccn1-c1cncc(NC2CCCOc3c(Cl)cccc32)n1
InChIInChI=1S/C18H18ClN5O/c1-12-21-7-8-24(12)17-11-20-10-16(23-17)22-15-6-3-9-25-18-13(15)4-2-5-14(18)19/h2,4-5,7-8,10-11,15H,3,6,9H2,1H3,(H,22,23)
InChIKeyVHWJMJCMJAAMBR-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.95
Rot. Bonds3

About N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-(2-methylimidazol-1-yl)pyrazin-2-amine

N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-(2-methylimidazol-1-yl)pyrazin-2-amine (PubChem CID 133436007) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-(2-methylimidazol-1-yl)pyrazin-2-amine.

Molecular Properties

Compound NameN-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-(2-methylimidazol-1-yl)pyrazin-2-amine
PubChem CID133436007
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC NameN-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-(2-methylimidazol-1-yl)pyrazin-2-amine
SMILESCc1nccn1-c1cncc(NC2CCCOc3c(Cl)cccc32)n1
InChIInChI=1S/C18H18ClN5O/c1-12-21-7-8-24(12)17-11-20-10-16(23-17)22-15-6-3-9-25-18-13(15)4-2-5-14(18)19/h2,4-5,7-8,10-11,15H,3,6,9H2,1H3,(H,22,23)
InChIKeyVHWJMJCMJAAMBR-UHFFFAOYSA-N
XLogP3.95
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Croconazole
CID 2880
1-[2,4-Dichloro-6-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 15585625
Croconazole Hydrochloride
CID 147519
1-[6-Chloro-2-(1-imidazol-1-ylethenyl)-3-methylphenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 11980071
1-[4-(2-chloro-6-methylphenoxy)butyl]-1H-imidazole
CID 2852738
1-[2-Chloro-6-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 15585627
1-[1-(2-Benzyloxy-3,5-dichloro-phenyl)vinyl]imidazole
CID 3007462
1-[1-[5-Chloro-2-(p-tolylmethoxy)phenyl]vinyl]imidazole
CID 3007465
1-[1-(5-Chloro-2-phenethyloxy-phenyl)vinyl]imidazole
CID 3007473
1-[1-[5-Chloro-2-(3-phenylpropoxy)phenyl]vinyl]imidazole
CID 3007477
1-[1-[5-Chloro-2-(1-phenylethoxy)phenyl]vinyl]imidazole
CID 3007482
1-[1-[5-Chloro-2-(1-phenylpropoxy)phenyl]vinyl]imidazole
CID 3007484

Frequently Asked Questions

What is the IUPAC name of N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-(2-methylimidazol-1-yl)pyrazin-2-amine?
The IUPAC name of N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-(2-methylimidazol-1-yl)pyrazin-2-amine (CID 133436007) is N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-(2-methylimidazol-1-yl)pyrazin-2-amine.
What is the SMILES notation for N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-(2-methylimidazol-1-yl)pyrazin-2-amine?
The canonical SMILES for N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-(2-methylimidazol-1-yl)pyrazin-2-amine is Cc1nccn1-c1cncc(NC2CCCOc3c(Cl)cccc32)n1.
What is the InChIKey of N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-(2-methylimidazol-1-yl)pyrazin-2-amine?
The InChIKey is VHWJMJCMJAAMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-12-21-7-8-24(12)17-11-20-10-16(23-17)22-15-6-3-9-25-18-13(15)4-2-5-14(18)19/h2,4-5,7-8,10-11,15H,3,6,9H2,1H3,(H,22,23).
What are the key properties of N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-(2-methylimidazol-1-yl)pyrazin-2-amine?
N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-(2-methylimidazol-1-yl)pyrazin-2-amine has a molecular weight of 355.83 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-(2-methylimidazol-1-yl)pyrazin-2-amine is sourced from PubChem (CID 133436007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).