(1S,17R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-12,15,18-triazatricyclo[15.3.1.02,7]henicosa-2,4,6-trien-16-one

C26H35N3O3 — CID 175660051

IUPAC(1S,17R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-12,15,18-triazatricyclo[15.3.1.02,7]henicosa-2,4,6-trien-16-one
SMILESCCOc1ccccc1CN1CCCOc2ccccc2[C@H]2CCN[C@H](C2)C(=O)NCC1
InChIInChI=1S/C26H35N3O3/c1-2-31-24-10-5-3-8-21(24)19-29-15-7-17-32-25-11-6-4-9-22(25)20-12-13-27-23(18-20)26(30)28-14-16-29/h3-6,8-11,20,23,27H,2,7,12-19H2,1H3,(H,28,30)/t20-,23+/m0/s1
InChIKeyIDPCFSVKOQPBSG-NZQKXSOJSA-N
MW437.58 g/mol
LogP3.32
Rot. Bonds4

About (1S,17R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-12,15,18-triazatricyclo[15.3.1.02,7]henicosa-2,4,6-trien-16-one

(1S,17R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-12,15,18-triazatricyclo[15.3.1.02,7]henicosa-2,4,6-trien-16-one (PubChem CID 175660051) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is (1S,17R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-12,15,18-triazatricyclo[15.3.1.02,7]henicosa-2,4,6-trien-16-one.

Molecular Properties

Compound Name(1S,17R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-12,15,18-triazatricyclo[15.3.1.02,7]henicosa-2,4,6-trien-16-one
PubChem CID175660051
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name(1S,17R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-12,15,18-triazatricyclo[15.3.1.02,7]henicosa-2,4,6-trien-16-one
SMILESCCOc1ccccc1CN1CCCOc2ccccc2[C@H]2CCN[C@H](C2)C(=O)NCC1
InChIInChI=1S/C26H35N3O3/c1-2-31-24-10-5-3-8-21(24)19-29-15-7-17-32-25-11-6-4-9-22(25)20-12-13-27-23(18-20)26(30)28-14-16-29/h3-6,8-11,20,23,27H,2,7,12-19H2,1H3,(H,28,30)/t20-,23+/m0/s1
InChIKeyIDPCFSVKOQPBSG-NZQKXSOJSA-N
XLogP3.32
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,17R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-12,15,18-triazatricyclo[15.3.1.02,7]henicosa-2,4,6-trien-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,17R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-12,15,18-triazatricyclo[15.3.1.02,7]henicosa-2,4,6-trien-16-one?
The IUPAC name of (1S,17R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-12,15,18-triazatricyclo[15.3.1.02,7]henicosa-2,4,6-trien-16-one (CID 175660051) is (1S,17R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-12,15,18-triazatricyclo[15.3.1.02,7]henicosa-2,4,6-trien-16-one.
What is the SMILES notation for (1S,17R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-12,15,18-triazatricyclo[15.3.1.02,7]henicosa-2,4,6-trien-16-one?
The canonical SMILES for (1S,17R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-12,15,18-triazatricyclo[15.3.1.02,7]henicosa-2,4,6-trien-16-one is CCOc1ccccc1CN1CCCOc2ccccc2[C@H]2CCN[C@H](C2)C(=O)NCC1.
What is the InChIKey of (1S,17R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-12,15,18-triazatricyclo[15.3.1.02,7]henicosa-2,4,6-trien-16-one?
The InChIKey is IDPCFSVKOQPBSG-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-2-31-24-10-5-3-8-21(24)19-29-15-7-17-32-25-11-6-4-9-22(25)20-12-13-27-23(18-20)26(30)28-14-16-29/h3-6,8-11,20,23,27H,2,7,12-19H2,1H3,(H,28,30)/t20-,23+/m0/s1.
What are the key properties of (1S,17R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-12,15,18-triazatricyclo[15.3.1.02,7]henicosa-2,4,6-trien-16-one?
(1S,17R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-12,15,18-triazatricyclo[15.3.1.02,7]henicosa-2,4,6-trien-16-one has a molecular weight of 437.58 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,17R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-12,15,18-triazatricyclo[15.3.1.02,7]henicosa-2,4,6-trien-16-one is sourced from PubChem (CID 175660051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).