N-[[(1R,8R,9S)-6-oxo-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide

C23H29N3O3 — CID 169415385

IUPACN-[[(1R,8R,9S)-6-oxo-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1[C@H]2C[C@H](CN(CCOCc3ccccc3)C2)c2cccc(=O)n21
InChIInChI=1S/C23H29N3O3/c1-17(27)24-13-22-20-12-19(21-8-5-9-23(28)26(21)22)14-25(15-20)10-11-29-16-18-6-3-2-4-7-18/h2-9,19-20,22H,10-16H2,1H3,(H,24,27)/t19-,20+,22+/m1/s1
InChIKeyZKKDAPBKNQSQFE-URVUXULASA-N
MW395.50 g/mol
LogP2.16
Rot. Bonds7

About N-[[(1R,8R,9S)-6-oxo-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide

N-[[(1R,8R,9S)-6-oxo-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide (PubChem CID 169415385) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[[(1R,8R,9S)-6-oxo-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(1R,8R,9S)-6-oxo-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
PubChem CID169415385
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN-[[(1R,8R,9S)-6-oxo-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1[C@H]2C[C@H](CN(CCOCc3ccccc3)C2)c2cccc(=O)n21
InChIInChI=1S/C23H29N3O3/c1-17(27)24-13-22-20-12-19(21-8-5-9-23(28)26(21)22)14-25(15-20)10-11-29-16-18-6-3-2-4-7-18/h2-9,19-20,22H,10-16H2,1H3,(H,24,27)/t19-,20+,22+/m1/s1
InChIKeyZKKDAPBKNQSQFE-URVUXULASA-N
XLogP2.16
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,8R,9S)-6-oxo-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide?
The IUPAC name of N-[[(1R,8R,9S)-6-oxo-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide (CID 169415385) is N-[[(1R,8R,9S)-6-oxo-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide.
What is the SMILES notation for N-[[(1R,8R,9S)-6-oxo-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide?
The canonical SMILES for N-[[(1R,8R,9S)-6-oxo-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide is CC(=O)NC[C@H]1[C@H]2C[C@H](CN(CCOCc3ccccc3)C2)c2cccc(=O)n21.
What is the InChIKey of N-[[(1R,8R,9S)-6-oxo-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide?
The InChIKey is ZKKDAPBKNQSQFE-URVUXULASA-N. The full InChI is InChI=1S/C23H29N3O3/c1-17(27)24-13-22-20-12-19(21-8-5-9-23(28)26(21)22)14-25(15-20)10-11-29-16-18-6-3-2-4-7-18/h2-9,19-20,22H,10-16H2,1H3,(H,24,27)/t19-,20+,22+/m1/s1.
What are the key properties of N-[[(1R,8R,9S)-6-oxo-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide?
N-[[(1R,8R,9S)-6-oxo-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide has a molecular weight of 395.50 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,8R,9S)-6-oxo-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide is sourced from PubChem (CID 169415385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).