(14-benzoyloxy-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate

C28H21NO4 — CID 174180771

IUPAC(14-benzoyloxy-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate
SMILESO=C(OC1C2NC(c3cc4ccccc4cc32)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H21NO4/c30-27(17-9-3-1-4-10-17)32-25-23-21-15-19-13-7-8-14-20(19)16-22(21)24(29-23)26(25)33-28(31)18-11-5-2-6-12-18/h1-16,23-26,29H
InChIKeyKZUXGDOJNDNKCY-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.99
Rot. Bonds4

About (14-benzoyloxy-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate

(14-benzoyloxy-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate (PubChem CID 174180771) has the molecular formula C28H21NO4 and a molecular weight of 435.48 g/mol. Its IUPAC name is (14-benzoyloxy-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate.

Molecular Properties

Compound Name(14-benzoyloxy-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate
PubChem CID174180771
Molecular FormulaC28H21NO4
Molecular Weight435.48 g/mol
Exact Mass435.15
IUPAC Name(14-benzoyloxy-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate
SMILESO=C(OC1C2NC(c3cc4ccccc4cc32)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H21NO4/c30-27(17-9-3-1-4-10-17)32-25-23-21-15-19-13-7-8-14-20(19)16-22(21)24(29-23)26(25)33-28(31)18-11-5-2-6-12-18/h1-16,23-26,29H
InChIKeyKZUXGDOJNDNKCY-UHFFFAOYSA-N
XLogP4.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
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CID 174194512
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CID 174182960
[(1R,8S)-16-benzoyloxy-3,10-difluoro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] benzoate
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[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
CID 10990891
[(3R,4R,5S,6R,7S)-5,6-dibenzoyloxy-3,7-dihydroxyazepan-4-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of (14-benzoyloxy-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate?
The IUPAC name of (14-benzoyloxy-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate (CID 174180771) is (14-benzoyloxy-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate.
What is the SMILES notation for (14-benzoyloxy-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate?
The canonical SMILES for (14-benzoyloxy-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate is O=C(OC1C2NC(c3cc4ccccc4cc32)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (14-benzoyloxy-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate?
The InChIKey is KZUXGDOJNDNKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO4/c30-27(17-9-3-1-4-10-17)32-25-23-21-15-19-13-7-8-14-20(19)16-22(21)24(29-23)26(25)33-28(31)18-11-5-2-6-12-18/h1-16,23-26,29H.
What are the key properties of (14-benzoyloxy-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate?
(14-benzoyloxy-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate has a molecular weight of 435.48 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14-benzoyloxy-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate is sourced from PubChem (CID 174180771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).