(1S,5R)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C20H26N4O3 — CID 135103700

IUPAC(1S,5R)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCCc1nc2ccccc2n1CCC(=O)N1C[C@@H]2COC[C@H](C1)N(C)C2=O
InChIInChI=1S/C20H26N4O3/c1-3-18-21-16-6-4-5-7-17(16)24(18)9-8-19(25)23-10-14-12-27-13-15(11-23)22(2)20(14)26/h4-7,14-15H,3,8-13H2,1-2H3/t14-,15+/m1/s1
InChIKeyHAMGHCOMFMKYPH-CABCVRRESA-N
MW370.45 g/mol
LogP1.30
Rot. Bonds4

About (1S,5R)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135103700) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is (1S,5R)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135103700
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name(1S,5R)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCCc1nc2ccccc2n1CCC(=O)N1C[C@@H]2COC[C@H](C1)N(C)C2=O
InChIInChI=1S/C20H26N4O3/c1-3-18-21-16-6-4-5-7-17(16)24(18)9-8-19(25)23-10-14-12-27-13-15(11-23)22(2)20(14)26/h4-7,14-15H,3,8-13H2,1-2H3/t14-,15+/m1/s1
InChIKeyHAMGHCOMFMKYPH-CABCVRRESA-N
XLogP1.30
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(8aS)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 124757215
(1S,5R)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
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CID 53347020
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CID 115602213
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CID 139073818
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CID 135091628
2-(2-cyclopropylbenzimidazol-1-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 135109285
3-(2-ethylbenzimidazol-1-yl)-N-methyl-N-(oxan-2-ylmethyl)propanamide
CID 91835857
3-(2-ethylbenzimidazol-1-yl)-N-methylsulfonylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135103700) is (1S,5R)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CCc1nc2ccccc2n1CCC(=O)N1C[C@@H]2COC[C@H](C1)N(C)C2=O.
What is the InChIKey of (1S,5R)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is HAMGHCOMFMKYPH-CABCVRRESA-N. The full InChI is InChI=1S/C20H26N4O3/c1-3-18-21-16-6-4-5-7-17(16)24(18)9-8-19(25)23-10-14-12-27-13-15(11-23)22(2)20(14)26/h4-7,14-15H,3,8-13H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (1S,5R)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 370.45 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135103700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).