3H-benzimidazol-5-yl-[(2R,7S)-14-oxa-6,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15),12-tetraen-6-yl]methanone

C21H18N4O2 — CID 67223417

IUPAC3H-benzimidazol-5-yl-[(2R,7S)-14-oxa-6,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15),12-tetraen-6-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCC[C@@H]2c3cc4ocnc4cc3C[C@@H]21
InChIInChI=1S/C21H18N4O2/c26-21(12-3-4-16-17(6-12)23-10-22-16)25-5-1-2-14-15-9-20-18(24-11-27-20)7-13(15)8-19(14)25/h3-4,6-7,9-11,14,19H,1-2,5,8H2,(H,22,23)/t14-,19+/m1/s1
InChIKeyORHZZVDQAPIJGK-KUHUBIRLSA-N
MW358.40 g/mol
LogP3.65
Rot. Bonds1

About 3H-benzimidazol-5-yl-[(2R,7S)-14-oxa-6,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15),12-tetraen-6-yl]methanone

3H-benzimidazol-5-yl-[(2R,7S)-14-oxa-6,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15),12-tetraen-6-yl]methanone (PubChem CID 67223417) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[(2R,7S)-14-oxa-6,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15),12-tetraen-6-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[(2R,7S)-14-oxa-6,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15),12-tetraen-6-yl]methanone
PubChem CID67223417
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name3H-benzimidazol-5-yl-[(2R,7S)-14-oxa-6,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15),12-tetraen-6-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCC[C@@H]2c3cc4ocnc4cc3C[C@@H]21
InChIInChI=1S/C21H18N4O2/c26-21(12-3-4-16-17(6-12)23-10-22-16)25-5-1-2-14-15-9-20-18(24-11-27-20)7-13(15)8-19(14)25/h3-4,6-7,9-11,14,19H,1-2,5,8H2,(H,22,23)/t14-,19+/m1/s1
InChIKeyORHZZVDQAPIJGK-KUHUBIRLSA-N
XLogP3.65
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[(2R,7S)-14-oxa-6,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15),12-tetraen-6-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[(2R,7S)-14-oxa-6,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15),12-tetraen-6-yl]methanone (CID 67223417) is 3H-benzimidazol-5-yl-[(2R,7S)-14-oxa-6,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15),12-tetraen-6-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[(2R,7S)-14-oxa-6,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15),12-tetraen-6-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[(2R,7S)-14-oxa-6,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15),12-tetraen-6-yl]methanone is O=C(c1ccc2nc[nH]c2c1)N1CCC[C@@H]2c3cc4ocnc4cc3C[C@@H]21.
What is the InChIKey of 3H-benzimidazol-5-yl-[(2R,7S)-14-oxa-6,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15),12-tetraen-6-yl]methanone?
The InChIKey is ORHZZVDQAPIJGK-KUHUBIRLSA-N. The full InChI is InChI=1S/C21H18N4O2/c26-21(12-3-4-16-17(6-12)23-10-22-16)25-5-1-2-14-15-9-20-18(24-11-27-20)7-13(15)8-19(14)25/h3-4,6-7,9-11,14,19H,1-2,5,8H2,(H,22,23)/t14-,19+/m1/s1.
What are the key properties of 3H-benzimidazol-5-yl-[(2R,7S)-14-oxa-6,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15),12-tetraen-6-yl]methanone?
3H-benzimidazol-5-yl-[(2R,7S)-14-oxa-6,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15),12-tetraen-6-yl]methanone has a molecular weight of 358.40 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[(2R,7S)-14-oxa-6,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15),12-tetraen-6-yl]methanone is sourced from PubChem (CID 67223417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).