1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-imidazol-1-ylethanone

C23H32N4O4 — CID 110065852

IUPAC1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-imidazol-1-ylethanone
SMILESCCOc1cccc2c1OCCOCCN(C(=O)Cn1ccnc1)C[C@@H]1CCCN1C2
InChIInChI=1S/C23H32N4O4/c1-2-30-21-7-3-5-19-15-26-9-4-6-20(26)16-27(11-12-29-13-14-31-23(19)21)22(28)17-25-10-8-24-18-25/h3,5,7-8,10,18,20H,2,4,6,9,11-17H2,1H3/t20-/m0/s1
InChIKeyLVGYNUQWCWVCNS-FQEVSTJZSA-N
MW428.53 g/mol
LogP2.18
Rot. Bonds4

About 1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-imidazol-1-ylethanone

1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-imidazol-1-ylethanone (PubChem CID 110065852) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-imidazol-1-ylethanone.

Molecular Properties

Compound Name1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-imidazol-1-ylethanone
PubChem CID110065852
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-imidazol-1-ylethanone
SMILESCCOc1cccc2c1OCCOCCN(C(=O)Cn1ccnc1)C[C@@H]1CCCN1C2
InChIInChI=1S/C23H32N4O4/c1-2-30-21-7-3-5-19-15-26-9-4-6-20(26)16-27(11-12-29-13-14-31-23(19)21)22(28)17-25-10-8-24-18-25/h3,5,7-8,10,18,20H,2,4,6,9,11-17H2,1H3/t20-/m0/s1
InChIKeyLVGYNUQWCWVCNS-FQEVSTJZSA-N
XLogP2.18
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-imidazol-1-ylethanone with MolForge

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Related Compounds

1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110065869
N-[3-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 110065847
1-[2-[2-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-triene-9-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 110065851
[(3R)-3-imidazol-1-ylpiperidin-1-yl]-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone
CID 95309511
2-imidazol-1-yl-1-[3-[5-[(4-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 110119404
2-imidazol-1-yl-1-[(3R)-3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 97142143
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone
CID 90533165
1-[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-2-imidazol-1-ylethanone
CID 42165123
1-[3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-2-imidazol-1-ylethanone
CID 45191679
1-(3-ethenylpiperidin-1-yl)-2-imidazol-1-ylethanone
CID 144507524
(2-amino-6-ethoxyphenyl)-(1,4-oxazepan-4-yl)methanone
CID 81420115
5-[1-(furan-2-ylmethyl)piperidin-4-yl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
CID 131892345

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-imidazol-1-ylethanone?
The IUPAC name of 1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-imidazol-1-ylethanone (CID 110065852) is 1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-imidazol-1-ylethanone.
What is the SMILES notation for 1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-imidazol-1-ylethanone?
The canonical SMILES for 1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-imidazol-1-ylethanone is CCOc1cccc2c1OCCOCCN(C(=O)Cn1ccnc1)C[C@@H]1CCCN1C2.
What is the InChIKey of 1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-imidazol-1-ylethanone?
The InChIKey is LVGYNUQWCWVCNS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-2-30-21-7-3-5-19-15-26-9-4-6-20(26)16-27(11-12-29-13-14-31-23(19)21)22(28)17-25-10-8-24-18-25/h3,5,7-8,10,18,20H,2,4,6,9,11-17H2,1H3/t20-/m0/s1.
What are the key properties of 1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-imidazol-1-ylethanone?
1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-imidazol-1-ylethanone has a molecular weight of 428.53 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-imidazol-1-ylethanone is sourced from PubChem (CID 110065852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).