(1S,4R,12S)-7-methoxy-15-methyl-5,16-dioxa-15-azapentacyclo[8.7.2.01,12.04,12.06,11]nonadeca-6,8,10-trien-3-one

C18H21NO4 — CID 10041391

IUPAC(1S,4R,12S)-7-methoxy-15-methyl-5,16-dioxa-15-azapentacyclo[8.7.2.01,12.04,12.06,11]nonadeca-6,8,10-trien-3-one
SMILESCOc1ccc2c3c1O[C@H]1C(=O)C[C@]4(CC2)CON(C)CC[C@]314
InChIInChI=1S/C18H21NO4/c1-19-8-7-18-14-11-3-4-13(21-2)15(14)23-16(18)12(20)9-17(18,6-5-11)10-22-19/h3-4,16H,5-10H2,1-2H3/t16-,17+,18-/m0/s1
InChIKeyUKLMSFCHPWJCAR-KSZLIROESA-N
MW315.37 g/mol
LogP1.87
Rot. Bonds1

About (1S,4R,12S)-7-methoxy-15-methyl-5,16-dioxa-15-azapentacyclo[8.7.2.01,12.04,12.06,11]nonadeca-6,8,10-trien-3-one

(1S,4R,12S)-7-methoxy-15-methyl-5,16-dioxa-15-azapentacyclo[8.7.2.01,12.04,12.06,11]nonadeca-6,8,10-trien-3-one (PubChem CID 10041391) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (1S,4R,12S)-7-methoxy-15-methyl-5,16-dioxa-15-azapentacyclo[8.7.2.01,12.04,12.06,11]nonadeca-6,8,10-trien-3-one.

Molecular Properties

Compound Name(1S,4R,12S)-7-methoxy-15-methyl-5,16-dioxa-15-azapentacyclo[8.7.2.01,12.04,12.06,11]nonadeca-6,8,10-trien-3-one
PubChem CID10041391
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(1S,4R,12S)-7-methoxy-15-methyl-5,16-dioxa-15-azapentacyclo[8.7.2.01,12.04,12.06,11]nonadeca-6,8,10-trien-3-one
SMILESCOc1ccc2c3c1O[C@H]1C(=O)C[C@]4(CC2)CON(C)CC[C@]314
InChIInChI=1S/C18H21NO4/c1-19-8-7-18-14-11-3-4-13(21-2)15(14)23-16(18)12(20)9-17(18,6-5-11)10-22-19/h3-4,16H,5-10H2,1-2H3/t16-,17+,18-/m0/s1
InChIKeyUKLMSFCHPWJCAR-KSZLIROESA-N
XLogP1.87
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,4R,12S)-7-methoxy-15-methyl-5,16-dioxa-15-azapentacyclo[8.7.2.01,12.04,12.06,11]nonadeca-6,8,10-trien-3-one with MolForge

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Related Compounds

(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 147139420
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68767429
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methanol
CID 160623586
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67005067
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;cyclohexane-1,2-diol
CID 121267357
(4R,4aS,7aR,12bS)-4a,13-dihydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 139025660
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-aminopropanoic acid
CID 161198004
(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 69301035
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419
(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 98457647
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hexanoic acid
CID 174859174

Frequently Asked Questions

What is the IUPAC name of (1S,4R,12S)-7-methoxy-15-methyl-5,16-dioxa-15-azapentacyclo[8.7.2.01,12.04,12.06,11]nonadeca-6,8,10-trien-3-one?
The IUPAC name of (1S,4R,12S)-7-methoxy-15-methyl-5,16-dioxa-15-azapentacyclo[8.7.2.01,12.04,12.06,11]nonadeca-6,8,10-trien-3-one (CID 10041391) is (1S,4R,12S)-7-methoxy-15-methyl-5,16-dioxa-15-azapentacyclo[8.7.2.01,12.04,12.06,11]nonadeca-6,8,10-trien-3-one.
What is the SMILES notation for (1S,4R,12S)-7-methoxy-15-methyl-5,16-dioxa-15-azapentacyclo[8.7.2.01,12.04,12.06,11]nonadeca-6,8,10-trien-3-one?
The canonical SMILES for (1S,4R,12S)-7-methoxy-15-methyl-5,16-dioxa-15-azapentacyclo[8.7.2.01,12.04,12.06,11]nonadeca-6,8,10-trien-3-one is COc1ccc2c3c1O[C@H]1C(=O)C[C@]4(CC2)CON(C)CC[C@]314.
What is the InChIKey of (1S,4R,12S)-7-methoxy-15-methyl-5,16-dioxa-15-azapentacyclo[8.7.2.01,12.04,12.06,11]nonadeca-6,8,10-trien-3-one?
The InChIKey is UKLMSFCHPWJCAR-KSZLIROESA-N. The full InChI is InChI=1S/C18H21NO4/c1-19-8-7-18-14-11-3-4-13(21-2)15(14)23-16(18)12(20)9-17(18,6-5-11)10-22-19/h3-4,16H,5-10H2,1-2H3/t16-,17+,18-/m0/s1.
What are the key properties of (1S,4R,12S)-7-methoxy-15-methyl-5,16-dioxa-15-azapentacyclo[8.7.2.01,12.04,12.06,11]nonadeca-6,8,10-trien-3-one?
(1S,4R,12S)-7-methoxy-15-methyl-5,16-dioxa-15-azapentacyclo[8.7.2.01,12.04,12.06,11]nonadeca-6,8,10-trien-3-one has a molecular weight of 315.37 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,12S)-7-methoxy-15-methyl-5,16-dioxa-15-azapentacyclo[8.7.2.01,12.04,12.06,11]nonadeca-6,8,10-trien-3-one is sourced from PubChem (CID 10041391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).