[(1R,6S)-7-[(2-amino-3-pyridinyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone

C22H23ClN4O3 — CID 138806421

IUPAC[(1R,6S)-7-[(2-amino-3-pyridinyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone
SMILESCOc1cc(Cl)cc2cc(C(=O)N3CC[C@H]4[C@@H](C3)CN4Cc3cccnc3N)oc12
InChIInChI=1S/C22H23ClN4O3/c1-29-18-9-16(23)7-14-8-19(30-20(14)18)22(28)26-6-4-17-15(11-26)12-27(17)10-13-3-2-5-25-21(13)24/h2-3,5,7-9,15,17H,4,6,10-12H2,1H3,(H2,24,25)/t15-,17-/m0/s1
InChIKeyCCWSIGAWBWJTQP-RDJZCZTQSA-N
MW426.90 g/mol
LogP3.42
Rot. Bonds4

About [(1R,6S)-7-[(2-amino-3-pyridinyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone

[(1R,6S)-7-[(2-amino-3-pyridinyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone (PubChem CID 138806421) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is [(1R,6S)-7-[(2-amino-3-pyridinyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[(1R,6S)-7-[(2-amino-3-pyridinyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone
PubChem CID138806421
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name[(1R,6S)-7-[(2-amino-3-pyridinyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone
SMILESCOc1cc(Cl)cc2cc(C(=O)N3CC[C@H]4[C@@H](C3)CN4Cc3cccnc3N)oc12
InChIInChI=1S/C22H23ClN4O3/c1-29-18-9-16(23)7-14-8-19(30-20(14)18)22(28)26-6-4-17-15(11-26)12-27(17)10-13-3-2-5-25-21(13)24/h2-3,5,7-9,15,17H,4,6,10-12H2,1H3,(H2,24,25)/t15-,17-/m0/s1
InChIKeyCCWSIGAWBWJTQP-RDJZCZTQSA-N
XLogP3.42
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,6S)-7-[(2-amino-3-pyridinyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone
CID 157014808
(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone
CID 95718446
(5-chloro-7-methoxy-1-benzofuran-2-yl)-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methanone
CID 154568660
(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164777
5-chloro-7-methoxy-1-benzofuran-2-carboxylic acid
CID 2060035
2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139598536
(5-chloro-7-methoxy-1-benzofuran-2-yl)-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 91796021
(5-chloro-7-methoxy-1-benzofuran-2-yl)-cyclopentylmethanone
CID 104666651
(5S)-9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95711013
9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56886908
methyl 1-[(2-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxylate
CID 55075318
4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916958

Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-7-[(2-amino-3-pyridinyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone?
The IUPAC name of [(1R,6S)-7-[(2-amino-3-pyridinyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone (CID 138806421) is [(1R,6S)-7-[(2-amino-3-pyridinyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [(1R,6S)-7-[(2-amino-3-pyridinyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone?
The canonical SMILES for [(1R,6S)-7-[(2-amino-3-pyridinyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone is COc1cc(Cl)cc2cc(C(=O)N3CC[C@H]4[C@@H](C3)CN4Cc3cccnc3N)oc12.
What is the InChIKey of [(1R,6S)-7-[(2-amino-3-pyridinyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone?
The InChIKey is CCWSIGAWBWJTQP-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-29-18-9-16(23)7-14-8-19(30-20(14)18)22(28)26-6-4-17-15(11-26)12-27(17)10-13-3-2-5-25-21(13)24/h2-3,5,7-9,15,17H,4,6,10-12H2,1H3,(H2,24,25)/t15-,17-/m0/s1.
What are the key properties of [(1R,6S)-7-[(2-amino-3-pyridinyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone?
[(1R,6S)-7-[(2-amino-3-pyridinyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone has a molecular weight of 426.90 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-7-[(2-amino-3-pyridinyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 138806421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).