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

C24H21N3O3 — CID 98169230

IUPAC2-[(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
SMILES[H]/N=c1/c2c(ncn1CCO)Oc1c(ccc3ccccc13)[C@@H]2c1ccc(OC)cc1
InChIInChI=1S/C24H21N3O3/c1-29-17-9-6-16(7-10-17)20-19-11-8-15-4-2-3-5-18(15)22(19)30-24-21(20)23(25)27(12-13-28)14-26-24/h2-11,14,20,25,28H,12-13H2,1H3/b25-23-/t20-/m0/s1
InChIKeySMWHXNBPZMKFOS-ZPKJPUMHSA-N
MW399.45 g/mol
LogP3.80
Rot. Bonds4

About 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

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 (PubChem CID 98169230) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID98169230
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name2-[(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
SMILES[H]/N=c1/c2c(ncn1CCO)Oc1c(ccc3ccccc13)[C@@H]2c1ccc(OC)cc1
InChIInChI=1S/C24H21N3O3/c1-29-17-9-6-16(7-10-17)20-19-11-8-15-4-2-3-5-18(15)22(19)30-24-21(20)23(25)27(12-13-28)14-26-24/h2-11,14,20,25,28H,12-13H2,1H3/b25-23-/t20-/m0/s1
InChIKeySMWHXNBPZMKFOS-ZPKJPUMHSA-N
XLogP3.80
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
3-[(11R)-13-imino-11-phenyl-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]propan-1-ol
CID 98118963
(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-phenyl-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 4971787
(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
2-[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-nonaen-6-yl]naphthalen-1-ol
CID 3933565
2-[(2R)-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-nonaen-6-yl]naphthalen-1-ol
CID 136698105
2-[11-(furan-2-yl)-13-imino-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 4898735
1-(4-methoxyphenyl)-N-[[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-nonaen-6-yl]methoxy]ethanimine
CID 71950796
(5S)-3-(2-hydroxyethyl)-4-imino-5-phenyl-5H-chromeno[2,3-d]pyrimidin-8-ol
CID 98173173
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=c1/c2c(ncn1CCO)Oc1c(ccc3ccccc13)[C@@H]2c1ccc(OC)cc1.
What is the InChIKey of 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?
The InChIKey is SMWHXNBPZMKFOS-ZPKJPUMHSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-29-17-9-6-16(7-10-17)20-19-11-8-15-4-2-3-5-18(15)22(19)30-24-21(20)23(25)27(12-13-28)14-26-24/h2-11,14,20,25,28H,12-13H2,1H3/b25-23-/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 399.45 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98169230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).