(2-chloro-4-phenoxyphenyl)-spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-oxane]-3-ylmethanone

C26H23ClN4O3 — CID 175699946

IUPAC(2-chloro-4-phenoxyphenyl)-spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-oxane]-3-ylmethanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncc3c(c12)NC1(CCCOC1)CN3
InChIInChI=1S/C26H23ClN4O3/c27-20-11-17(34-16-5-2-1-3-6-16)7-8-18(20)24(32)19-12-28-25-22(19)23-21(13-29-25)30-14-26(31-23)9-4-10-33-15-26/h1-3,5-8,11-13,30-31H,4,9-10,14-15H2,(H,28,29)
InChIKeyNPLBDWLAGKFXLB-UHFFFAOYSA-N
MW474.95 g/mol
LogP5.63
Rot. Bonds4

About (2-chloro-4-phenoxyphenyl)-spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-oxane]-3-ylmethanone

(2-chloro-4-phenoxyphenyl)-spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-oxane]-3-ylmethanone (PubChem CID 175699946) has the molecular formula C26H23ClN4O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is (2-chloro-4-phenoxyphenyl)-spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-oxane]-3-ylmethanone.

Molecular Properties

Compound Name(2-chloro-4-phenoxyphenyl)-spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-oxane]-3-ylmethanone
PubChem CID175699946
Molecular FormulaC26H23ClN4O3
Molecular Weight474.95 g/mol
Exact Mass474.15
IUPAC Name(2-chloro-4-phenoxyphenyl)-spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-oxane]-3-ylmethanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncc3c(c12)NC1(CCCOC1)CN3
InChIInChI=1S/C26H23ClN4O3/c27-20-11-17(34-16-5-2-1-3-6-16)7-8-18(20)24(32)19-12-28-25-22(19)23-21(13-29-25)30-14-26(31-23)9-4-10-33-15-26/h1-3,5-8,11-13,30-31H,4,9-10,14-15H2,(H,28,29)
InChIKeyNPLBDWLAGKFXLB-UHFFFAOYSA-N
XLogP5.63
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.95
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-phenoxyphenyl)-spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-oxane]-3-ylmethanone?
The IUPAC name of (2-chloro-4-phenoxyphenyl)-spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-oxane]-3-ylmethanone (CID 175699946) is (2-chloro-4-phenoxyphenyl)-spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-oxane]-3-ylmethanone.
What is the SMILES notation for (2-chloro-4-phenoxyphenyl)-spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-oxane]-3-ylmethanone?
The canonical SMILES for (2-chloro-4-phenoxyphenyl)-spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-oxane]-3-ylmethanone is O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncc3c(c12)NC1(CCCOC1)CN3.
What is the InChIKey of (2-chloro-4-phenoxyphenyl)-spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-oxane]-3-ylmethanone?
The InChIKey is NPLBDWLAGKFXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3/c27-20-11-17(34-16-5-2-1-3-6-16)7-8-18(20)24(32)19-12-28-25-22(19)23-21(13-29-25)30-14-26(31-23)9-4-10-33-15-26/h1-3,5-8,11-13,30-31H,4,9-10,14-15H2,(H,28,29).
What are the key properties of (2-chloro-4-phenoxyphenyl)-spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-oxane]-3-ylmethanone?
(2-chloro-4-phenoxyphenyl)-spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-oxane]-3-ylmethanone has a molecular weight of 474.95 g/mol, XLogP of 5.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-phenoxyphenyl)-spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-oxane]-3-ylmethanone is sourced from PubChem (CID 175699946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).