17-methoxy-8-[3-(1H-pyrazol-4-yl)benzoyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione

C25H27N5O5 — CID 154565378

IUPAC17-methoxy-8-[3-(1H-pyrazol-4-yl)benzoyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
SMILESCOc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1cccc(-c3cn[nH]c3)c1)CCCNC2=O
InChIInChI=1S/C25H27N5O5/c1-34-20-6-7-21-22(13-20)35-11-9-26-23(31)16-30(10-3-8-27-24(21)32)25(33)18-5-2-4-17(12-18)19-14-28-29-15-19/h2,4-7,12-15H,3,8-11,16H2,1H3,(H,26,31)(H,27,32)(H,28,29)
InChIKeyUYLHEZHTDJWIQC-UHFFFAOYSA-N
MW477.52 g/mol
LogP1.86
Rot. Bonds3

About 17-methoxy-8-[3-(1H-pyrazol-4-yl)benzoyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione

17-methoxy-8-[3-(1H-pyrazol-4-yl)benzoyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione (PubChem CID 154565378) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is 17-methoxy-8-[3-(1H-pyrazol-4-yl)benzoyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione.

Molecular Properties

Compound Name17-methoxy-8-[3-(1H-pyrazol-4-yl)benzoyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
PubChem CID154565378
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name17-methoxy-8-[3-(1H-pyrazol-4-yl)benzoyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
SMILESCOc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1cccc(-c3cn[nH]c3)c1)CCCNC2=O
InChIInChI=1S/C25H27N5O5/c1-34-20-6-7-21-22(13-20)35-11-9-26-23(31)16-30(10-3-8-27-24(21)32)25(33)18-5-2-4-17(12-18)19-14-28-29-15-19/h2,4-7,12-15H,3,8-11,16H2,1H3,(H,26,31)(H,27,32)(H,28,29)
InChIKeyUYLHEZHTDJWIQC-UHFFFAOYSA-N
XLogP1.86
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 17-methoxy-8-[3-(1H-pyrazol-4-yl)benzoyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione with MolForge

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Related Compounds

8-(1-cyclohexylpiperidine-3-carbonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
CID 154570948
17-methoxy-8-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
CID 157014434
acetic acid;8-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
CID 163340956
17-methoxy-N,N-dimethyl-6,13-dioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-8-sulfonamide
CID 154569098
8-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
CID 154567310
formic acid;17-methoxy-8-[2-(6-methyl-2-pyridinyl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
CID 163335189
(3-methylpiperidin-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 110486725
4-(3-bromobenzoyl)-1,4-diazepan-2-one
CID 62896483
(5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 74244805
22-hydroxy-13-(1H-pyrazole-4-carbonyl)-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione
CID 172668827
(4-methylsulfonyl-1,4-diazepan-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 74238732
(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 39826456

Frequently Asked Questions

What is the IUPAC name of 17-methoxy-8-[3-(1H-pyrazol-4-yl)benzoyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The IUPAC name of 17-methoxy-8-[3-(1H-pyrazol-4-yl)benzoyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione (CID 154565378) is 17-methoxy-8-[3-(1H-pyrazol-4-yl)benzoyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione.
What is the SMILES notation for 17-methoxy-8-[3-(1H-pyrazol-4-yl)benzoyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The canonical SMILES for 17-methoxy-8-[3-(1H-pyrazol-4-yl)benzoyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione is COc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1cccc(-c3cn[nH]c3)c1)CCCNC2=O.
What is the InChIKey of 17-methoxy-8-[3-(1H-pyrazol-4-yl)benzoyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The InChIKey is UYLHEZHTDJWIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-34-20-6-7-21-22(13-20)35-11-9-26-23(31)16-30(10-3-8-27-24(21)32)25(33)18-5-2-4-17(12-18)19-14-28-29-15-19/h2,4-7,12-15H,3,8-11,16H2,1H3,(H,26,31)(H,27,32)(H,28,29).
What are the key properties of 17-methoxy-8-[3-(1H-pyrazol-4-yl)benzoyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
17-methoxy-8-[3-(1H-pyrazol-4-yl)benzoyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione has a molecular weight of 477.52 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-8-[3-(1H-pyrazol-4-yl)benzoyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione is sourced from PubChem (CID 154565378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).