16-chloro-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione;formic acid

C21H25ClN4O7 — CID 155940087

IUPAC16-chloro-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione;formic acid
SMILESCc1cc(CC(=O)N2CCCNC(=O)c3cc(Cl)ccc3OCCNC(=O)C2)on1.O=CO
InChIInChI=1S/C20H23ClN4O5.CH2O2/c1-13-9-15(30-24-13)11-19(27)25-7-2-5-23-20(28)16-10-14(21)3-4-17(16)29-8-6-22-18(26)12-25;2-1-3/h3-4,9-10H,2,5-8,11-12H2,1H3,(H,22,26)(H,23,28);1H,(H,2,3)
InChIKeyQRQPMYCWVCEIHY-UHFFFAOYSA-N
MW480.91 g/mol
LogP1.04
Rot. Bonds2

About 16-chloro-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione;formic acid

16-chloro-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione;formic acid (PubChem CID 155940087) has the molecular formula C21H25ClN4O7 and a molecular weight of 480.91 g/mol. Its IUPAC name is 16-chloro-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione;formic acid.

Molecular Properties

Compound Name16-chloro-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione;formic acid
PubChem CID155940087
Molecular FormulaC21H25ClN4O7
Molecular Weight480.91 g/mol
Exact Mass480.14
IUPAC Name16-chloro-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione;formic acid
SMILESCc1cc(CC(=O)N2CCCNC(=O)c3cc(Cl)ccc3OCCNC(=O)C2)on1.O=CO
InChIInChI=1S/C20H23ClN4O5.CH2O2/c1-13-9-15(30-24-13)11-19(27)25-7-2-5-23-20(28)16-10-14(21)3-4-17(16)29-8-6-22-18(26)12-25;2-1-3/h3-4,9-10H,2,5-8,11-12H2,1H3,(H,22,26)(H,23,28);1H,(H,2,3)
InChIKeyQRQPMYCWVCEIHY-UHFFFAOYSA-N
XLogP1.04
TPSA151.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.91
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 16-chloro-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione;formic acid with MolForge

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Related Compounds

16-chloro-8-(1,1-dioxothiolane-3-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
CID 154570543
15-chloro-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 110064580
8-[2-(3-acetylindol-1-yl)butanoyl]-16-chloro-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
CID 146042129
16-chloro-8-(pyridin-2-ylmethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
CID 154566195
(4R)-17-chloro-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133072234
(4R)-17-chloro-4-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066108
(4S)-17-chloro-8-[2-[cyclopentyl(methyl)amino]acetyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067334
(4R)-17-chloro-8-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066403
(4S)-17-chloro-8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067442
2-(3-methyl-1,2-oxazol-5-yl)-1-pyrrolidin-1-ylethanone
CID 142572752
(4S)-17-chloro-8-(3-phenylpropanoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133065929
(4S)-17-chloro-8-[2-(2-fluorophenoxy)acetyl]-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069268

Frequently Asked Questions

What is the IUPAC name of 16-chloro-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione;formic acid?
The IUPAC name of 16-chloro-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione;formic acid (CID 155940087) is 16-chloro-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione;formic acid.
What is the SMILES notation for 16-chloro-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione;formic acid?
The canonical SMILES for 16-chloro-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione;formic acid is Cc1cc(CC(=O)N2CCCNC(=O)c3cc(Cl)ccc3OCCNC(=O)C2)on1.O=CO.
What is the InChIKey of 16-chloro-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione;formic acid?
The InChIKey is QRQPMYCWVCEIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O5.CH2O2/c1-13-9-15(30-24-13)11-19(27)25-7-2-5-23-20(28)16-10-14(21)3-4-17(16)29-8-6-22-18(26)12-25;2-1-3/h3-4,9-10H,2,5-8,11-12H2,1H3,(H,22,26)(H,23,28);1H,(H,2,3).
What are the key properties of 16-chloro-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione;formic acid?
16-chloro-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione;formic acid has a molecular weight of 480.91 g/mol, XLogP of 1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione;formic acid is sourced from PubChem (CID 155940087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).