12-(4-chlorophenyl)-16-(furan-2-yl)-4-[(4-methoxyphenoxy)methyl]-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene

C28H21ClN6O4 — CID 4975213

IUPAC12-(4-chlorophenyl)-16-(furan-2-yl)-4-[(4-methoxyphenoxy)methyl]-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
SMILESCOc1ccc(OCc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccc(Cl)cc2)C4c2ccco2)cc1
InChIInChI=1S/C28H21ClN6O4/c1-16-23-24(21-4-3-13-37-21)25-26-31-22(14-38-20-11-9-19(36-2)10-12-20)33-34(26)15-30-27(25)39-28(23)35(32-16)18-7-5-17(29)6-8-18/h3-13,15,24H,14H2,1-2H3
InChIKeyIMLYFHOYUMDPTL-UHFFFAOYSA-N
MW540.97 g/mol
LogP5.74
Rot. Bonds6

About 12-(4-chlorophenyl)-16-(furan-2-yl)-4-[(4-methoxyphenoxy)methyl]-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene

12-(4-chlorophenyl)-16-(furan-2-yl)-4-[(4-methoxyphenoxy)methyl]-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene (PubChem CID 4975213) has the molecular formula C28H21ClN6O4 and a molecular weight of 540.97 g/mol. Its IUPAC name is 12-(4-chlorophenyl)-16-(furan-2-yl)-4-[(4-methoxyphenoxy)methyl]-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene.

Molecular Properties

Compound Name12-(4-chlorophenyl)-16-(furan-2-yl)-4-[(4-methoxyphenoxy)methyl]-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
PubChem CID4975213
Molecular FormulaC28H21ClN6O4
Molecular Weight540.97 g/mol
Exact Mass540.13
IUPAC Name12-(4-chlorophenyl)-16-(furan-2-yl)-4-[(4-methoxyphenoxy)methyl]-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
SMILESCOc1ccc(OCc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccc(Cl)cc2)C4c2ccco2)cc1
InChIInChI=1S/C28H21ClN6O4/c1-16-23-24(21-4-3-13-37-21)25-26-31-22(14-38-20-11-9-19(36-2)10-12-20)33-34(26)15-30-27(25)39-28(23)35(32-16)18-7-5-17(29)6-8-18/h3-13,15,24H,14H2,1-2H3
InChIKeyIMLYFHOYUMDPTL-UHFFFAOYSA-N
XLogP5.74
TPSA101.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.97
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 12-(4-chlorophenyl)-16-(furan-2-yl)-4-[(4-methoxyphenoxy)methyl]-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene with MolForge

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Related Compounds

4-[(16R)-4-[(4-methoxyphenoxy)methyl]-14-methyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-16-yl]-N,N-dimethylaniline
CID 98230676
(Z)-1-(3,4-dimethoxyphenyl)-N-[[16-(furan-2-yl)-14-methyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-4-yl]methoxy]methanimine
CID 90481369
4-[(2,6-dimethylphenoxy)methyl]-16-(4-methoxyphenyl)-14-methyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 3605636
(16S)-4-(4-chlorophenyl)-16-(4-methoxyphenyl)-14-methyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 40969351
(Z)-N-[[(16S)-16-(4-chlorophenyl)-14-methyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-4-yl]methoxy]-1-phenylmethanimine
CID 98185662
(16S)-16-(4-chlorophenyl)-4,14-dimethyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 40941437
14-methyl-4-[(2-methylphenoxy)methyl]-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 3896869
(16R)-12-(3-chlorophenyl)-16-(4-methoxyphenyl)-4,14-dimethyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 41074821
2-[(16S)-12-(4-chlorophenyl)-16-(2-methoxyphenyl)-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-4-yl]phenol
CID 136829408
6-[(4-chlorophenoxy)methyl]-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 3913846
12-(4-chlorophenyl)-16-(2-methoxyphenyl)-14-methyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 4871049
N-[[16-(2-chlorophenyl)-14-methyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-4-yl]methoxy]-1-phenylmethanimine
CID 4887092

Frequently Asked Questions

What is the IUPAC name of 12-(4-chlorophenyl)-16-(furan-2-yl)-4-[(4-methoxyphenoxy)methyl]-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene?
The IUPAC name of 12-(4-chlorophenyl)-16-(furan-2-yl)-4-[(4-methoxyphenoxy)methyl]-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene (CID 4975213) is 12-(4-chlorophenyl)-16-(furan-2-yl)-4-[(4-methoxyphenoxy)methyl]-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene.
What is the SMILES notation for 12-(4-chlorophenyl)-16-(furan-2-yl)-4-[(4-methoxyphenoxy)methyl]-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene?
The canonical SMILES for 12-(4-chlorophenyl)-16-(furan-2-yl)-4-[(4-methoxyphenoxy)methyl]-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene is COc1ccc(OCc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccc(Cl)cc2)C4c2ccco2)cc1.
What is the InChIKey of 12-(4-chlorophenyl)-16-(furan-2-yl)-4-[(4-methoxyphenoxy)methyl]-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene?
The InChIKey is IMLYFHOYUMDPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN6O4/c1-16-23-24(21-4-3-13-37-21)25-26-31-22(14-38-20-11-9-19(36-2)10-12-20)33-34(26)15-30-27(25)39-28(23)35(32-16)18-7-5-17(29)6-8-18/h3-13,15,24H,14H2,1-2H3.
What are the key properties of 12-(4-chlorophenyl)-16-(furan-2-yl)-4-[(4-methoxyphenoxy)methyl]-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene?
12-(4-chlorophenyl)-16-(furan-2-yl)-4-[(4-methoxyphenoxy)methyl]-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene has a molecular weight of 540.97 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-chlorophenyl)-16-(furan-2-yl)-4-[(4-methoxyphenoxy)methyl]-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene is sourced from PubChem (CID 4975213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).