1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)ethanone

C20H23N5O2 — CID 166630996

IUPAC1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)ethanone
SMILESCC(=O)N1CCCOc2cccc(c2)CN(C)c2ccn3ncc(c3n2)C1
InChIInChI=1S/C20H23N5O2/c1-15(26)24-8-4-10-27-18-6-3-5-16(11-18)13-23(2)19-7-9-25-20(22-19)17(14-24)12-21-25/h3,5-7,9,11-12H,4,8,10,13-14H2,1-2H3
InChIKeyJOSDOQZDHLKFEU-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.50
Rot. Bonds

About 1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)ethanone

1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)ethanone (PubChem CID 166630996) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)ethanone
PubChem CID166630996
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)ethanone
SMILESCC(=O)N1CCCOc2cccc(c2)CN(C)c2ccn3ncc(c3n2)C1
InChIInChI=1S/C20H23N5O2/c1-15(26)24-8-4-10-27-18-6-3-5-16(11-18)13-23(2)19-7-9-25-20(22-19)17(14-24)12-21-25/h3,5-7,9,11-12H,4,8,10,13-14H2,1-2H3
InChIKeyJOSDOQZDHLKFEU-UHFFFAOYSA-N
XLogP2.50
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)ethanone with MolForge

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Related Compounds

5,7-Difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one
CID 155520832
(4-Methylpyrazol-1-yl)-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 118526454
[4-[(3-Phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrazol-1-ylmethanone
CID 123487724
US10246466, Example 75
CID 124166799
N-{1-[1-(2-ethoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide
CID 24791329
N-(1-{1-[3-(2-hydroxyethoxy)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
CID 24793273
3-phenoxy-N-{1-[1-(2-phenylethyl)-4-piperidinyl]-1H-pyrazol-5-yl}propanamide
CID 24817024
N-methyl-N-[2-[methyl-[(3-phenoxyphenyl)methyl]amino]ethyl]pyrazole-1-carboxamide
CID 155517564
N-methyl-N-[2-[methyl-[(3-phenylmethoxyphenyl)methyl]amino]ethyl]pyrazole-1-carboxamide
CID 155529475
N,4-dimethyl-N-[2-[methyl-[(3-phenoxyphenyl)methyl]amino]ethyl]pyrazole-1-carboxamide
CID 155537579
(4-Methylpyrazol-1-yl)-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 155546019
[4-[(3-Phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone
CID 155546199

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)ethanone?
The IUPAC name of 1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)ethanone (CID 166630996) is 1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)ethanone.
What is the SMILES notation for 1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)ethanone?
The canonical SMILES for 1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)ethanone is CC(=O)N1CCCOc2cccc(c2)CN(C)c2ccn3ncc(c3n2)C1.
What is the InChIKey of 1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)ethanone?
The InChIKey is JOSDOQZDHLKFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-15(26)24-8-4-10-27-18-6-3-5-16(11-18)13-23(2)19-7-9-25-20(22-19)17(14-24)12-21-25/h3,5-7,9,11-12H,4,8,10,13-14H2,1-2H3.
What are the key properties of 1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)ethanone?
1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)ethanone has a molecular weight of 365.44 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)ethanone is sourced from PubChem (CID 166630996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).