(1R,4R,12R,16S)-3-(cyclopropylmethyl)-9,16-dihydroxy-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one

C19H21NO4 — CID 86280262

IUPAC(1R,4R,12R,16S)-3-(cyclopropylmethyl)-9,16-dihydroxy-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one
SMILESO=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CN3CC2CC2)[C@H]1O5
InChIInChI=1S/C19H21NO4/c21-12-4-3-11-7-14-19(23)6-5-13(22)17-18(19,15(11)16(12)24-17)9-20(14)8-10-1-2-10/h3-4,10,14,17,21,23H,1-2,5-9H2/t14-,17+,18+,19-/m1/s1
InChIKeyPTSVULYBIYQCMM-GRGSLBFTSA-N
MW327.38 g/mol
LogP1.14
Rot. Bonds2

About (1R,4R,12R,16S)-3-(cyclopropylmethyl)-9,16-dihydroxy-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one

(1R,4R,12R,16S)-3-(cyclopropylmethyl)-9,16-dihydroxy-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one (PubChem CID 86280262) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (1R,4R,12R,16S)-3-(cyclopropylmethyl)-9,16-dihydroxy-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one.

Molecular Properties

Compound Name(1R,4R,12R,16S)-3-(cyclopropylmethyl)-9,16-dihydroxy-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one
PubChem CID86280262
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(1R,4R,12R,16S)-3-(cyclopropylmethyl)-9,16-dihydroxy-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one
SMILESO=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CN3CC2CC2)[C@H]1O5
InChIInChI=1S/C19H21NO4/c21-12-4-3-11-7-14-19(23)6-5-13(22)17-18(19,15(11)16(12)24-17)9-20(14)8-10-1-2-10/h3-4,10,14,17,21,23H,1-2,5-9H2/t14-,17+,18+,19-/m1/s1
InChIKeyPTSVULYBIYQCMM-GRGSLBFTSA-N
XLogP1.14
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,4R,12R,16S)-3-(cyclopropylmethyl)-9,16-dihydroxy-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one with MolForge

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Related Compounds

(4R,4aS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 163527606
(4R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126683369
(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13307246
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane
CID 112756119
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;iodomethane
CID 67533950
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;ethanol
CID 67092181
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;sulfuric acid
CID 175081550
(4S,4aR,7aS,12bR)-3-(cyclobutylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 58111476
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;benzoic acid
CID 69278177
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;phenylmethanol
CID 69103670
(4R,12R,16S)-9,16-dihydroxy-3-methyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one
CID 129172833
(12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-olate
CID 59885221

Frequently Asked Questions

What is the IUPAC name of (1R,4R,12R,16S)-3-(cyclopropylmethyl)-9,16-dihydroxy-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one?
The IUPAC name of (1R,4R,12R,16S)-3-(cyclopropylmethyl)-9,16-dihydroxy-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one (CID 86280262) is (1R,4R,12R,16S)-3-(cyclopropylmethyl)-9,16-dihydroxy-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one.
What is the SMILES notation for (1R,4R,12R,16S)-3-(cyclopropylmethyl)-9,16-dihydroxy-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one?
The canonical SMILES for (1R,4R,12R,16S)-3-(cyclopropylmethyl)-9,16-dihydroxy-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one is O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CN3CC2CC2)[C@H]1O5.
What is the InChIKey of (1R,4R,12R,16S)-3-(cyclopropylmethyl)-9,16-dihydroxy-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one?
The InChIKey is PTSVULYBIYQCMM-GRGSLBFTSA-N. The full InChI is InChI=1S/C19H21NO4/c21-12-4-3-11-7-14-19(23)6-5-13(22)17-18(19,15(11)16(12)24-17)9-20(14)8-10-1-2-10/h3-4,10,14,17,21,23H,1-2,5-9H2/t14-,17+,18+,19-/m1/s1.
What are the key properties of (1R,4R,12R,16S)-3-(cyclopropylmethyl)-9,16-dihydroxy-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one?
(1R,4R,12R,16S)-3-(cyclopropylmethyl)-9,16-dihydroxy-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one has a molecular weight of 327.38 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,12R,16S)-3-(cyclopropylmethyl)-9,16-dihydroxy-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one is sourced from PubChem (CID 86280262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).