(1S,13E,16S)-17-[2-(2-oxopyrimidin-1-yl)acetyl]-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one

C23H26N4O4 — CID 133072577

IUPAC(1S,13E,16S)-17-[2-(2-oxopyrimidin-1-yl)acetyl]-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
SMILESO=C1N[C@H]2CCCN(C(=O)Cn3cccnc3=O)[C@H]2C/C=C/CCOc2ccccc21
InChIInChI=1S/C23H26N4O4/c28-21(16-26-13-7-12-24-23(26)30)27-14-6-9-18-19(27)10-2-1-5-15-31-20-11-4-3-8-17(20)22(29)25-18/h1-4,7-8,11-13,18-19H,5-6,9-10,14-16H2,(H,25,29)/b2-1+/t18-,19-/m0/s1
InChIKeyPTUXJQPGEDGJHN-WNJMFGOSSA-N
MW422.49 g/mol
LogP1.76
Rot. Bonds2

About (1S,13E,16S)-17-[2-(2-oxopyrimidin-1-yl)acetyl]-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one

(1S,13E,16S)-17-[2-(2-oxopyrimidin-1-yl)acetyl]-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one (PubChem CID 133072577) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is (1S,13E,16S)-17-[2-(2-oxopyrimidin-1-yl)acetyl]-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one.

Molecular Properties

Compound Name(1S,13E,16S)-17-[2-(2-oxopyrimidin-1-yl)acetyl]-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
PubChem CID133072577
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name(1S,13E,16S)-17-[2-(2-oxopyrimidin-1-yl)acetyl]-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
SMILESO=C1N[C@H]2CCCN(C(=O)Cn3cccnc3=O)[C@H]2C/C=C/CCOc2ccccc21
InChIInChI=1S/C23H26N4O4/c28-21(16-26-13-7-12-24-23(26)30)27-14-6-9-18-19(27)10-2-1-5-15-31-20-11-4-3-8-17(20)22(29)25-18/h1-4,7-8,11-13,18-19H,5-6,9-10,14-16H2,(H,25,29)/b2-1+/t18-,19-/m0/s1
InChIKeyPTUXJQPGEDGJHN-WNJMFGOSSA-N
XLogP1.76
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,13E,16S)-17-[2-(2-oxopyrimidin-1-yl)acetyl]-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one?
The IUPAC name of (1S,13E,16S)-17-[2-(2-oxopyrimidin-1-yl)acetyl]-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one (CID 133072577) is (1S,13E,16S)-17-[2-(2-oxopyrimidin-1-yl)acetyl]-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one.
What is the SMILES notation for (1S,13E,16S)-17-[2-(2-oxopyrimidin-1-yl)acetyl]-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one?
The canonical SMILES for (1S,13E,16S)-17-[2-(2-oxopyrimidin-1-yl)acetyl]-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one is O=C1N[C@H]2CCCN(C(=O)Cn3cccnc3=O)[C@H]2C/C=C/CCOc2ccccc21.
What is the InChIKey of (1S,13E,16S)-17-[2-(2-oxopyrimidin-1-yl)acetyl]-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one?
The InChIKey is PTUXJQPGEDGJHN-WNJMFGOSSA-N. The full InChI is InChI=1S/C23H26N4O4/c28-21(16-26-13-7-12-24-23(26)30)27-14-6-9-18-19(27)10-2-1-5-15-31-20-11-4-3-8-17(20)22(29)25-18/h1-4,7-8,11-13,18-19H,5-6,9-10,14-16H2,(H,25,29)/b2-1+/t18-,19-/m0/s1.
What are the key properties of (1S,13E,16S)-17-[2-(2-oxopyrimidin-1-yl)acetyl]-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one?
(1S,13E,16S)-17-[2-(2-oxopyrimidin-1-yl)acetyl]-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one has a molecular weight of 422.49 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13E,16S)-17-[2-(2-oxopyrimidin-1-yl)acetyl]-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one is sourced from PubChem (CID 133072577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).