10-(2-chlorophenyl)-19-ethyl-19-hydroxy-7-methanimidoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

C27H20ClN3O4 — CID 174490981

IUPAC10-(2-chlorophenyl)-19-ethyl-19-hydroxy-7-methanimidoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
SMILES[H]/N=C/c1ccc2nc3c(c(-c4ccccc4Cl)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC
InChIInChI=1S/C27H20ClN3O4/c1-2-27(34)19-10-22-24-17(12-31(22)25(32)18(19)13-35-26(27)33)23(15-5-3-4-6-20(15)28)16-9-14(11-29)7-8-21(16)30-24/h3-11,29,34H,2,12-13H2,1H3/b29-11+
InChIKeyQJIROTYFLMUFRX-VPUKRXIYSA-N
MW485.93 g/mol
LogP4.40
Rot. Bonds3

About 10-(2-chlorophenyl)-19-ethyl-19-hydroxy-7-methanimidoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

10-(2-chlorophenyl)-19-ethyl-19-hydroxy-7-methanimidoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (PubChem CID 174490981) has the molecular formula C27H20ClN3O4 and a molecular weight of 485.93 g/mol. Its IUPAC name is 10-(2-chlorophenyl)-19-ethyl-19-hydroxy-7-methanimidoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

Molecular Properties

Compound Name10-(2-chlorophenyl)-19-ethyl-19-hydroxy-7-methanimidoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
PubChem CID174490981
Molecular FormulaC27H20ClN3O4
Molecular Weight485.93 g/mol
Exact Mass485.11
IUPAC Name10-(2-chlorophenyl)-19-ethyl-19-hydroxy-7-methanimidoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
SMILES[H]/N=C/c1ccc2nc3c(c(-c4ccccc4Cl)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC
InChIInChI=1S/C27H20ClN3O4/c1-2-27(34)19-10-22-24-17(12-31(22)25(32)18(19)13-35-26(27)33)23(15-5-3-4-6-20(15)28)16-9-14(11-29)7-8-21(16)30-24/h3-11,29,34H,2,12-13H2,1H3/b29-11+
InChIKeyQJIROTYFLMUFRX-VPUKRXIYSA-N
XLogP4.40
TPSA105.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.93
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 10-(2-chlorophenyl)-19-ethyl-19-hydroxy-7-methanimidoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione with MolForge

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Related Compounds

(19S)-19-ethyl-19-hydroxy-7-methanimidoyl-10-phenylmethoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 87325434
10-[2-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-7-methanimidoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 174371629
(19S)-19-ethyl-19-hydroxy-7-(methoxyiminomethyl)-10-thiophen-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 57025150
(19S)-19-ethyl-10-[(E)-hydrazinylidenemethyl]-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 15916820
8-chloro-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 76510529
(19S)-19-ethyl-19-hydroxy-10-triethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 15481511
(19S)-10-benzyl-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 13192383
(19S)-19-ethyl-19-hydroxy-10-propanoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 15406058
3-[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]prop-2-enamide
CID 57049426
10-(2,2-dibromoethenyl)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 10697544
10-amino-7,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 174484471
(19S)-19-ethyl-19-hydroxy-7-methoxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 57181553

Frequently Asked Questions

What is the IUPAC name of 10-(2-chlorophenyl)-19-ethyl-19-hydroxy-7-methanimidoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The IUPAC name of 10-(2-chlorophenyl)-19-ethyl-19-hydroxy-7-methanimidoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (CID 174490981) is 10-(2-chlorophenyl)-19-ethyl-19-hydroxy-7-methanimidoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.
What is the SMILES notation for 10-(2-chlorophenyl)-19-ethyl-19-hydroxy-7-methanimidoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The canonical SMILES for 10-(2-chlorophenyl)-19-ethyl-19-hydroxy-7-methanimidoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is [H]/N=C/c1ccc2nc3c(c(-c4ccccc4Cl)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC.
What is the InChIKey of 10-(2-chlorophenyl)-19-ethyl-19-hydroxy-7-methanimidoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The InChIKey is QJIROTYFLMUFRX-VPUKRXIYSA-N. The full InChI is InChI=1S/C27H20ClN3O4/c1-2-27(34)19-10-22-24-17(12-31(22)25(32)18(19)13-35-26(27)33)23(15-5-3-4-6-20(15)28)16-9-14(11-29)7-8-21(16)30-24/h3-11,29,34H,2,12-13H2,1H3/b29-11+.
What are the key properties of 10-(2-chlorophenyl)-19-ethyl-19-hydroxy-7-methanimidoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
10-(2-chlorophenyl)-19-ethyl-19-hydroxy-7-methanimidoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione has a molecular weight of 485.93 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-chlorophenyl)-19-ethyl-19-hydroxy-7-methanimidoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 174490981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).