4-chloro-14-oxo-5-phenylmethoxy-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid

C20H15ClN2O5 — CID 142344285

IUPAC4-chloro-14-oxo-5-phenylmethoxy-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
SMILESO=C(O)c1cn2c(cc1=O)-c1nc(Cl)c(OCc3ccccc3)cc1OCC2
InChIInChI=1S/C20H15ClN2O5/c21-19-17(28-11-12-4-2-1-3-5-12)9-16-18(22-19)14-8-15(24)13(20(25)26)10-23(14)6-7-27-16/h1-5,8-10H,6-7,11H2,(H,25,26)
InChIKeyLAQHUZWTCKKWAY-UHFFFAOYSA-N
MW398.80 g/mol
LogP3.23
Rot. Bonds4

About 4-chloro-14-oxo-5-phenylmethoxy-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid

4-chloro-14-oxo-5-phenylmethoxy-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid (PubChem CID 142344285) has the molecular formula C20H15ClN2O5 and a molecular weight of 398.80 g/mol. Its IUPAC name is 4-chloro-14-oxo-5-phenylmethoxy-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid.

Molecular Properties

Compound Name4-chloro-14-oxo-5-phenylmethoxy-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
PubChem CID142344285
Molecular FormulaC20H15ClN2O5
Molecular Weight398.80 g/mol
Exact Mass398.07
IUPAC Name4-chloro-14-oxo-5-phenylmethoxy-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
SMILESO=C(O)c1cn2c(cc1=O)-c1nc(Cl)c(OCc3ccccc3)cc1OCC2
InChIInChI=1S/C20H15ClN2O5/c21-19-17(28-11-12-4-2-1-3-5-12)9-16-18(22-19)14-8-15(24)13(20(25)26)10-23(14)6-7-27-16/h1-5,8-10H,6-7,11H2,(H,25,26)
InChIKeyLAQHUZWTCKKWAY-UHFFFAOYSA-N
XLogP3.23
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.80
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-chloro-14-oxo-5-phenylmethoxy-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid with MolForge

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Related Compounds

4-chloro-5-methoxy-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
CID 146742018
4-cyclopropyl-5-(2-methylpropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid;propane
CID 142344107
(10R)-4-chloro-5-(2-methylpropoxy)-14-oxo-10-propan-2-yl-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
CID 139462185
methyl 11-phenylmethoxy-5,6-dihydropyrrolo[1,2-d][1,4]benzoxazepine-2-carboxylate
CID 177195833
(10R)-10-tert-butyl-4-chloro-5-(3-methoxypropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
CID 139462193
11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-16-oxo-7-oxa-1,12-diazatetracyclo[12.4.0.02,6.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid
CID 139462444
N-(4-phenylmethoxyphenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide
CID 58346268
4-morpholin-4-yl-2-phenylmethoxybenzoic acid
CID 139820308
2-cyclopropyl-7-phenylmethoxyimidazo[1,2-a]pyridine-6-carboxylic acid
CID 155437086
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylmethoxybenzamide
CID 8799672
3-chloro-2-ethyl-4-phenylmethoxybenzoic acid
CID 67182822
2-[(4-chlorophenyl)methoxy]benzoic acid
CID 2360737

Frequently Asked Questions

What is the IUPAC name of 4-chloro-14-oxo-5-phenylmethoxy-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid?
The IUPAC name of 4-chloro-14-oxo-5-phenylmethoxy-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid (CID 142344285) is 4-chloro-14-oxo-5-phenylmethoxy-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid.
What is the SMILES notation for 4-chloro-14-oxo-5-phenylmethoxy-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid?
The canonical SMILES for 4-chloro-14-oxo-5-phenylmethoxy-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid is O=C(O)c1cn2c(cc1=O)-c1nc(Cl)c(OCc3ccccc3)cc1OCC2.
What is the InChIKey of 4-chloro-14-oxo-5-phenylmethoxy-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid?
The InChIKey is LAQHUZWTCKKWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O5/c21-19-17(28-11-12-4-2-1-3-5-12)9-16-18(22-19)14-8-15(24)13(20(25)26)10-23(14)6-7-27-16/h1-5,8-10H,6-7,11H2,(H,25,26).
What are the key properties of 4-chloro-14-oxo-5-phenylmethoxy-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid?
4-chloro-14-oxo-5-phenylmethoxy-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid has a molecular weight of 398.80 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-14-oxo-5-phenylmethoxy-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid is sourced from PubChem (CID 142344285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).