(6R,11S)-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one

C22H30N4O2 — CID 155987356

IUPAC(6R,11S)-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one
SMILESCn1cncc1CN1CC[C@H]2NC(=O)COc3ccccc3CCCC[C@H]2C1
InChIInChI=1S/C22H30N4O2/c1-25-16-23-12-19(25)14-26-11-10-20-18(13-26)8-3-2-6-17-7-4-5-9-21(17)28-15-22(27)24-20/h4-5,7,9,12,16,18,20H,2-3,6,8,10-11,13-15H2,1H3,(H,24,27)/t18-,20+/m0/s1
InChIKeyAJJTXOSREGJTIX-AZUAARDMSA-N
MW382.51 g/mol
LogP2.53
Rot. Bonds2

About (6R,11S)-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one

(6R,11S)-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one (PubChem CID 155987356) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (6R,11S)-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one.

Molecular Properties

Compound Name(6R,11S)-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one
PubChem CID155987356
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name(6R,11S)-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one
SMILESCn1cncc1CN1CC[C@H]2NC(=O)COc3ccccc3CCCC[C@H]2C1
InChIInChI=1S/C22H30N4O2/c1-25-16-23-12-19(25)14-26-11-10-20-18(13-26)8-3-2-6-17-7-4-5-9-21(17)28-15-22(27)24-20/h4-5,7,9,12,16,18,20H,2-3,6,8,10-11,13-15H2,1H3,(H,24,27)/t18-,20+/m0/s1
InChIKeyAJJTXOSREGJTIX-AZUAARDMSA-N
XLogP2.53
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R,11S)-9-(1,3-thiazol-5-ylmethyl)-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one
CID 155987362
(6R,11S)-9-[(3-chlorophenyl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one
CID 155987377
(1R,9E,12S)-1'-acetyl-14-[(3-methylimidazol-4-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione
CID 110063328
(6R,11S,13E)-9-[2-(1,2,4-triazol-1-ylmethyl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
CID 110063460
5-[[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylimidazole
CID 77080163
(3R)-3-methyl-1-[(3-methylimidazol-4-yl)methyl]piperazine
CID 103885858
N-methyl-1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]methanamine
CID 66117964
2-[1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-one
CID 79546696
2-[2-[4-[2-(3-methylimidazol-4-yl)ethyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915027
[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]methanol
CID 66141579
(6R,10R)-5-methyl-8-(pyridin-3-ylmethyl)-2,11-dioxa-5,8-diazatricyclo[14.4.0.06,10]icosa-1(20),16,18-trien-4-one
CID 171689053
2-[1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]ethanamine
CID 66119014

Frequently Asked Questions

What is the IUPAC name of (6R,11S)-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one?
The IUPAC name of (6R,11S)-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one (CID 155987356) is (6R,11S)-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one.
What is the SMILES notation for (6R,11S)-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one?
The canonical SMILES for (6R,11S)-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one is Cn1cncc1CN1CC[C@H]2NC(=O)COc3ccccc3CCCC[C@H]2C1.
What is the InChIKey of (6R,11S)-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one?
The InChIKey is AJJTXOSREGJTIX-AZUAARDMSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-25-16-23-12-19(25)14-26-11-10-20-18(13-26)8-3-2-6-17-7-4-5-9-21(17)28-15-22(27)24-20/h4-5,7,9,12,16,18,20H,2-3,6,8,10-11,13-15H2,1H3,(H,24,27)/t18-,20+/m0/s1.
What are the key properties of (6R,11S)-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one?
(6R,11S)-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one has a molecular weight of 382.51 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11S)-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one is sourced from PubChem (CID 155987356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).