2-(2-oxa-7,17-diazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid

C24H18N2O3 — CID 154951880

IUPAC2-(2-oxa-7,17-diazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid
SMILESO=C(O)c1ccccc1C1=c2ccc3c(c2Oc2c1ccc1c2CCN1)CCN=3
InChIInChI=1S/C24H18N2O3/c27-24(28)14-4-2-1-3-13(14)21-17-5-7-19-15(9-11-25-19)22(17)29-23-16-10-12-26-20(16)8-6-18(21)23/h1-8,25H,9-12H2,(H,27,28)
InChIKeyHOGMDHAFQCFFME-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.88
Rot. Bonds2

About 2-(2-oxa-7,17-diazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid

2-(2-oxa-7,17-diazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid (PubChem CID 154951880) has the molecular formula C24H18N2O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-(2-oxa-7,17-diazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid.

Molecular Properties

Compound Name2-(2-oxa-7,17-diazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid
PubChem CID154951880
Molecular FormulaC24H18N2O3
Molecular Weight382.42 g/mol
Exact Mass382.13
IUPAC Name2-(2-oxa-7,17-diazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid
SMILESO=C(O)c1ccccc1C1=c2ccc3c(c2Oc2c1ccc1c2CCN1)CCN=3
InChIInChI=1S/C24H18N2O3/c27-24(28)14-4-2-1-3-13(14)21-17-5-7-19-15(9-11-25-19)22(17)29-23-16-10-12-26-20(16)8-6-18(21)23/h1-8,25H,9-12H2,(H,27,28)
InChIKeyHOGMDHAFQCFFME-UHFFFAOYSA-N
XLogP2.88
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(2-oxa-7,17-diazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid with MolForge

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Related Compounds

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CID 126581154
2-(4,5-dihydro-1H-imidazol-2-yl)benzoic acid
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2-(5-bromo-1H-1,2,4-triazol-3-yl)benzoic acid
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5-hydroxy-2,3-dihydro-1H-indole-4-carboxylic acid
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2-(2-chloro-6-hydroxy-5-methyl-3-methylidenexanthen-9-yl)benzoic acid
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N-(2-hydroxyethyl)-N-methyl-2-(2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzamide
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2-(2H-tetrazol-5-yl)benzoic acid
CID 555192
2-(5,6-dihydro-4H-1,3-oxazin-2-yl)benzoic acid
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2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)acetic acid
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CID 138601815

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxa-7,17-diazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid?
The IUPAC name of 2-(2-oxa-7,17-diazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid (CID 154951880) is 2-(2-oxa-7,17-diazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid.
What is the SMILES notation for 2-(2-oxa-7,17-diazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid?
The canonical SMILES for 2-(2-oxa-7,17-diazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid is O=C(O)c1ccccc1C1=c2ccc3c(c2Oc2c1ccc1c2CCN1)CCN=3.
What is the InChIKey of 2-(2-oxa-7,17-diazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid?
The InChIKey is HOGMDHAFQCFFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3/c27-24(28)14-4-2-1-3-13(14)21-17-5-7-19-15(9-11-25-19)22(17)29-23-16-10-12-26-20(16)8-6-18(21)23/h1-8,25H,9-12H2,(H,27,28).
What are the key properties of 2-(2-oxa-7,17-diazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid?
2-(2-oxa-7,17-diazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid has a molecular weight of 382.42 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxa-7,17-diazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid is sourced from PubChem (CID 154951880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).