(18R)-15-benzyl-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine

C29H23N3O2 — CID 98176571

IUPAC(18R)-15-benzyl-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
SMILES[H]/N=c1/c2c(ncn1Cc1ccccc1)Oc1ccc3ccccc3c1[C@H]2c1ccc(OC)cc1
InChIInChI=1S/C29H23N3O2/c1-33-22-14-11-21(12-15-22)25-26-23-10-6-5-9-20(23)13-16-24(26)34-29-27(25)28(30)32(18-31-29)17-19-7-3-2-4-8-19/h2-16,18,25,30H,17H2,1H3/b30-28-/t25-/m1/s1
InChIKeyUZTNRHVAANRKFQ-DXWCKFLSSA-N
MW445.52 g/mol
LogP5.86
Rot. Bonds4

About (18R)-15-benzyl-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine

(18R)-15-benzyl-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine (PubChem CID 98176571) has the molecular formula C29H23N3O2 and a molecular weight of 445.52 g/mol. Its IUPAC name is (18R)-15-benzyl-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine.

Molecular Properties

Compound Name(18R)-15-benzyl-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
PubChem CID98176571
Molecular FormulaC29H23N3O2
Molecular Weight445.52 g/mol
Exact Mass445.18
IUPAC Name(18R)-15-benzyl-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
SMILES[H]/N=c1/c2c(ncn1Cc1ccccc1)Oc1ccc3ccccc3c1[C@H]2c1ccc(OC)cc1
InChIInChI=1S/C29H23N3O2/c1-33-22-14-11-21(12-15-22)25-26-23-10-6-5-9-20(23)13-16-24(26)34-29-27(25)28(30)32(18-31-29)17-19-7-3-2-4-8-19/h2-16,18,25,30H,17H2,1H3/b30-28-/t25-/m1/s1
InChIKeyUZTNRHVAANRKFQ-DXWCKFLSSA-N
XLogP5.86
TPSA60.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (18R)-15-benzyl-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine with MolForge

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Related Compounds

(8R)-11-benzyl-8-(4-methoxyphenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine
CID 98169026
3-(16-imino-18-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl)propan-1-ol
CID 4556252
(11R)-14-(furan-2-ylmethyl)-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-imine
CID 98171155
2-[13-imino-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]-N,N-dimethylethanamine
CID 4974258
16-imino-18-(4-methoxyphenyl)-15-methyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),13-heptaen-4-ol
CID 101182402
2-[(11S)-13-imino-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]ethanol
CID 98169230
2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 3365855
(2S)-2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 41000129
18-(3-methoxyphenyl)-15-(2-phenylphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
CID 44634528
(18S)-18-(3,4-dimethoxyphenyl)-15-(3-imidazol-1-ylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
CID 98173203
(2R)-2-(4-methoxyphenyl)-6-naphthalen-1-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 41134361
(2R)-6-(furan-2-yl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 40785137

Frequently Asked Questions

What is the IUPAC name of (18R)-15-benzyl-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
The IUPAC name of (18R)-15-benzyl-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine (CID 98176571) is (18R)-15-benzyl-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine.
What is the SMILES notation for (18R)-15-benzyl-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
The canonical SMILES for (18R)-15-benzyl-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine is [H]/N=c1/c2c(ncn1Cc1ccccc1)Oc1ccc3ccccc3c1[C@H]2c1ccc(OC)cc1.
What is the InChIKey of (18R)-15-benzyl-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
The InChIKey is UZTNRHVAANRKFQ-DXWCKFLSSA-N. The full InChI is InChI=1S/C29H23N3O2/c1-33-22-14-11-21(12-15-22)25-26-23-10-6-5-9-20(23)13-16-24(26)34-29-27(25)28(30)32(18-31-29)17-19-7-3-2-4-8-19/h2-16,18,25,30H,17H2,1H3/b30-28-/t25-/m1/s1.
What are the key properties of (18R)-15-benzyl-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
(18R)-15-benzyl-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine has a molecular weight of 445.52 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (18R)-15-benzyl-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine is sourced from PubChem (CID 98176571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).