(1S,17R)-4-cyclopropyl-11-(1,3-oxazol-5-ylmethyl)-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-2(7),3,5-trien-16-one

C24H32N4O3 — CID 175655830

IUPAC(1S,17R)-4-cyclopropyl-11-(1,3-oxazol-5-ylmethyl)-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-2(7),3,5-trien-16-one
SMILESO=C1NCCCN(Cc2cnco2)CCOc2ccc(C3CC3)cc2[C@H]2CCN[C@@H]1C2
InChIInChI=1S/C24H32N4O3/c29-24-22-13-19(6-8-26-22)21-12-18(17-2-3-17)4-5-23(21)30-11-10-28(9-1-7-27-24)15-20-14-25-16-31-20/h4-5,12,14,16-17,19,22,26H,1-3,6-11,13,15H2,(H,27,29)/t19-,22+/m0/s1
InChIKeyRHROHZLZJRCTCQ-SIKLNZKXSA-N
MW424.55 g/mol
LogP2.79
Rot. Bonds3

About (1S,17R)-4-cyclopropyl-11-(1,3-oxazol-5-ylmethyl)-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-2(7),3,5-trien-16-one

(1S,17R)-4-cyclopropyl-11-(1,3-oxazol-5-ylmethyl)-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-2(7),3,5-trien-16-one (PubChem CID 175655830) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is (1S,17R)-4-cyclopropyl-11-(1,3-oxazol-5-ylmethyl)-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-2(7),3,5-trien-16-one.

Molecular Properties

Compound Name(1S,17R)-4-cyclopropyl-11-(1,3-oxazol-5-ylmethyl)-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-2(7),3,5-trien-16-one
PubChem CID175655830
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name(1S,17R)-4-cyclopropyl-11-(1,3-oxazol-5-ylmethyl)-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-2(7),3,5-trien-16-one
SMILESO=C1NCCCN(Cc2cnco2)CCOc2ccc(C3CC3)cc2[C@H]2CCN[C@@H]1C2
InChIInChI=1S/C24H32N4O3/c29-24-22-13-19(6-8-26-22)21-12-18(17-2-3-17)4-5-23(21)30-11-10-28(9-1-7-27-24)15-20-14-25-16-31-20/h4-5,12,14,16-17,19,22,26H,1-3,6-11,13,15H2,(H,27,29)/t19-,22+/m0/s1
InChIKeyRHROHZLZJRCTCQ-SIKLNZKXSA-N
XLogP2.79
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,17R)-4-cyclopropyl-11-(1,3-oxazol-5-ylmethyl)-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-2(7),3,5-trien-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,17R)-4-cyclopropyl-11-(1,3-oxazol-5-ylmethyl)-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-2(7),3,5-trien-16-one?
The IUPAC name of (1S,17R)-4-cyclopropyl-11-(1,3-oxazol-5-ylmethyl)-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-2(7),3,5-trien-16-one (CID 175655830) is (1S,17R)-4-cyclopropyl-11-(1,3-oxazol-5-ylmethyl)-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-2(7),3,5-trien-16-one.
What is the SMILES notation for (1S,17R)-4-cyclopropyl-11-(1,3-oxazol-5-ylmethyl)-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-2(7),3,5-trien-16-one?
The canonical SMILES for (1S,17R)-4-cyclopropyl-11-(1,3-oxazol-5-ylmethyl)-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-2(7),3,5-trien-16-one is O=C1NCCCN(Cc2cnco2)CCOc2ccc(C3CC3)cc2[C@H]2CCN[C@@H]1C2.
What is the InChIKey of (1S,17R)-4-cyclopropyl-11-(1,3-oxazol-5-ylmethyl)-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-2(7),3,5-trien-16-one?
The InChIKey is RHROHZLZJRCTCQ-SIKLNZKXSA-N. The full InChI is InChI=1S/C24H32N4O3/c29-24-22-13-19(6-8-26-22)21-12-18(17-2-3-17)4-5-23(21)30-11-10-28(9-1-7-27-24)15-20-14-25-16-31-20/h4-5,12,14,16-17,19,22,26H,1-3,6-11,13,15H2,(H,27,29)/t19-,22+/m0/s1.
What are the key properties of (1S,17R)-4-cyclopropyl-11-(1,3-oxazol-5-ylmethyl)-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-2(7),3,5-trien-16-one?
(1S,17R)-4-cyclopropyl-11-(1,3-oxazol-5-ylmethyl)-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-2(7),3,5-trien-16-one has a molecular weight of 424.55 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,17R)-4-cyclopropyl-11-(1,3-oxazol-5-ylmethyl)-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-2(7),3,5-trien-16-one is sourced from PubChem (CID 175655830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).