20-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one

C23H25N5O4 — CID 138806520

IUPAC20-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one
SMILESCc1cc(CC(=O)N2CCc3ncn4c3C2c2cccc(c2)OCCCNC(=O)C4)on1
InChIInChI=1S/C23H25N5O4/c1-15-10-18(32-26-15)12-21(30)28-8-6-19-23-22(28)16-4-2-5-17(11-16)31-9-3-7-24-20(29)13-27(23)14-25-19/h2,4-5,10-11,14,22H,3,6-9,12-13H2,1H3,(H,24,29)
InChIKeyCGXPSJUYBVFCRL-UHFFFAOYSA-N
MW435.48 g/mol
LogP1.80
Rot. Bonds2

About 20-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one

20-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one (PubChem CID 138806520) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 20-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one.

Molecular Properties

Compound Name20-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one
PubChem CID138806520
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name20-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one
SMILESCc1cc(CC(=O)N2CCc3ncn4c3C2c2cccc(c2)OCCCNC(=O)C4)on1
InChIInChI=1S/C23H25N5O4/c1-15-10-18(32-26-15)12-21(30)28-8-6-19-23-22(28)16-4-2-5-17(11-16)31-9-3-7-24-20(29)13-27(23)14-25-19/h2,4-5,10-11,14,22H,3,6-9,12-13H2,1H3,(H,24,29)
InChIKeyCGXPSJUYBVFCRL-UHFFFAOYSA-N
XLogP1.80
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 20-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one?
The IUPAC name of 20-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one (CID 138806520) is 20-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one.
What is the SMILES notation for 20-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one?
The canonical SMILES for 20-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one is Cc1cc(CC(=O)N2CCc3ncn4c3C2c2cccc(c2)OCCCNC(=O)C4)on1.
What is the InChIKey of 20-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one?
The InChIKey is CGXPSJUYBVFCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-15-10-18(32-26-15)12-21(30)28-8-6-19-23-22(28)16-4-2-5-17(11-16)31-9-3-7-24-20(29)13-27(23)14-25-19/h2,4-5,10-11,14,22H,3,6-9,12-13H2,1H3,(H,24,29).
What are the key properties of 20-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one?
20-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one has a molecular weight of 435.48 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one is sourced from PubChem (CID 138806520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).