(3aS,11cR)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,11c-dihydro-[1,3,2]dioxaborolo[4,5-k]phenanthridine

C22H20BNO3 — CID 25171964

IUPAC(3aS,11cR)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,11c-dihydro-[1,3,2]dioxaborolo[4,5-k]phenanthridine
SMILESCO[C@H](C)c1ccccc1B1O[C@H]2C=Cc3cnc4ccccc4c3[C@H]2O1
InChIInChI=1S/C22H20BNO3/c1-14(25-2)16-7-3-5-9-18(16)23-26-20-12-11-15-13-24-19-10-6-4-8-17(19)21(15)22(20)27-23/h3-14,20,22H,1-2H3/t14-,20+,22+/m1/s1
InChIKeyYAVQTEKMUNZHJF-XDCJIHQESA-N
MW357.22 g/mol
LogP3.82
Rot. Bonds3

About (3aS,11cR)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,11c-dihydro-[1,3,2]dioxaborolo[4,5-k]phenanthridine

(3aS,11cR)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,11c-dihydro-[1,3,2]dioxaborolo[4,5-k]phenanthridine (PubChem CID 25171964) has the molecular formula C22H20BNO3 and a molecular weight of 357.22 g/mol. Its IUPAC name is (3aS,11cR)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,11c-dihydro-[1,3,2]dioxaborolo[4,5-k]phenanthridine.

Molecular Properties

Compound Name(3aS,11cR)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,11c-dihydro-[1,3,2]dioxaborolo[4,5-k]phenanthridine
PubChem CID25171964
Molecular FormulaC22H20BNO3
Molecular Weight357.22 g/mol
Exact Mass357.15
IUPAC Name(3aS,11cR)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,11c-dihydro-[1,3,2]dioxaborolo[4,5-k]phenanthridine
SMILESCO[C@H](C)c1ccccc1B1O[C@H]2C=Cc3cnc4ccccc4c3[C@H]2O1
InChIInChI=1S/C22H20BNO3/c1-14(25-2)16-7-3-5-9-18(16)23-26-20-12-11-15-13-24-19-10-6-4-8-17(19)21(15)22(20)27-23/h3-14,20,22H,1-2H3/t14-,20+,22+/m1/s1
InChIKeyYAVQTEKMUNZHJF-XDCJIHQESA-N
XLogP3.82
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,11cR)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,11c-dihydro-[1,3,2]dioxaborolo[4,5-k]phenanthridine?
The IUPAC name of (3aS,11cR)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,11c-dihydro-[1,3,2]dioxaborolo[4,5-k]phenanthridine (CID 25171964) is (3aS,11cR)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,11c-dihydro-[1,3,2]dioxaborolo[4,5-k]phenanthridine.
What is the SMILES notation for (3aS,11cR)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,11c-dihydro-[1,3,2]dioxaborolo[4,5-k]phenanthridine?
The canonical SMILES for (3aS,11cR)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,11c-dihydro-[1,3,2]dioxaborolo[4,5-k]phenanthridine is CO[C@H](C)c1ccccc1B1O[C@H]2C=Cc3cnc4ccccc4c3[C@H]2O1.
What is the InChIKey of (3aS,11cR)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,11c-dihydro-[1,3,2]dioxaborolo[4,5-k]phenanthridine?
The InChIKey is YAVQTEKMUNZHJF-XDCJIHQESA-N. The full InChI is InChI=1S/C22H20BNO3/c1-14(25-2)16-7-3-5-9-18(16)23-26-20-12-11-15-13-24-19-10-6-4-8-17(19)21(15)22(20)27-23/h3-14,20,22H,1-2H3/t14-,20+,22+/m1/s1.
What are the key properties of (3aS,11cR)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,11c-dihydro-[1,3,2]dioxaborolo[4,5-k]phenanthridine?
(3aS,11cR)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,11c-dihydro-[1,3,2]dioxaborolo[4,5-k]phenanthridine has a molecular weight of 357.22 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,11cR)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,11c-dihydro-[1,3,2]dioxaborolo[4,5-k]phenanthridine is sourced from PubChem (CID 25171964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).