(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-3,4a,5,5a,7,8,13a,15,15a,15b-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one

C23H26N2O4 — CID 16678010

IUPAC(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-3,4a,5,5a,7,8,13a,15,15a,15b-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
SMILESCOc1cc2c(cc1OC)[C@@]13CCN4C=C5CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIInChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h8-9,11,13,18-19,21-22H,3-7,10H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1
InChIKeyBUQWXEFUPCTDBF-IBTVXLQLSA-N
MW394.47 g/mol
LogP2.46
Rot. Bonds2

About (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-3,4a,5,5a,7,8,13a,15,15a,15b-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one

(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-3,4a,5,5a,7,8,13a,15,15a,15b-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one (PubChem CID 16678010) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-3,4a,5,5a,7,8,13a,15,15a,15b-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one.

Molecular Properties

Compound Name(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-3,4a,5,5a,7,8,13a,15,15a,15b-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
PubChem CID16678010
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-3,4a,5,5a,7,8,13a,15,15a,15b-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
SMILESCOc1cc2c(cc1OC)[C@@]13CCN4C=C5CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIInChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h8-9,11,13,18-19,21-22H,3-7,10H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1
InChIKeyBUQWXEFUPCTDBF-IBTVXLQLSA-N
XLogP2.46
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-3,4a,5,5a,7,8,13a,15,15a,15b-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-3,4a,5,5a,7,8,13a,15,15a,15b-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The IUPAC name of (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-3,4a,5,5a,7,8,13a,15,15a,15b-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one (CID 16678010) is (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-3,4a,5,5a,7,8,13a,15,15a,15b-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one.
What is the SMILES notation for (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-3,4a,5,5a,7,8,13a,15,15a,15b-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The canonical SMILES for (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-3,4a,5,5a,7,8,13a,15,15a,15b-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one is COc1cc2c(cc1OC)[C@@]13CCN4C=C5CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43.
What is the InChIKey of (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-3,4a,5,5a,7,8,13a,15,15a,15b-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The InChIKey is BUQWXEFUPCTDBF-IBTVXLQLSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h8-9,11,13,18-19,21-22H,3-7,10H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1.
What are the key properties of (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-3,4a,5,5a,7,8,13a,15,15a,15b-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-3,4a,5,5a,7,8,13a,15,15a,15b-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one has a molecular weight of 394.47 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-3,4a,5,5a,7,8,13a,15,15a,15b-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one is sourced from PubChem (CID 16678010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).