3-amino-8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-4-(trifluoromethyl)-5H-benzo[b]carbazol-11-one

C25H25F3N2O4 — CID 67150188

IUPAC3-amino-8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-4-(trifluoromethyl)-5H-benzo[b]carbazol-11-one
SMILESCC1(C)OC[C@H](COc2ccc3c(c2)C(C)(C)c2[nH]c4c(C(F)(F)F)c(N)ccc4c2C3=O)O1
InChIInChI=1S/C25H25F3N2O4/c1-23(2)16-9-12(32-10-13-11-33-24(3,4)34-13)5-6-14(16)21(31)18-15-7-8-17(29)19(25(26,27)28)20(15)30-22(18)23/h5-9,13,30H,10-11,29H2,1-4H3/t13-/m0/s1
InChIKeyOCMLXWNKWXBBGF-ZDUSSCGKSA-N
MW474.48 g/mol
LogP5.17
Rot. Bonds3

About 3-amino-8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-4-(trifluoromethyl)-5H-benzo[b]carbazol-11-one

3-amino-8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-4-(trifluoromethyl)-5H-benzo[b]carbazol-11-one (PubChem CID 67150188) has the molecular formula C25H25F3N2O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is 3-amino-8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-4-(trifluoromethyl)-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name3-amino-8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-4-(trifluoromethyl)-5H-benzo[b]carbazol-11-one
PubChem CID67150188
Molecular FormulaC25H25F3N2O4
Molecular Weight474.48 g/mol
Exact Mass474.18
IUPAC Name3-amino-8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-4-(trifluoromethyl)-5H-benzo[b]carbazol-11-one
SMILESCC1(C)OC[C@H](COc2ccc3c(c2)C(C)(C)c2[nH]c4c(C(F)(F)F)c(N)ccc4c2C3=O)O1
InChIInChI=1S/C25H25F3N2O4/c1-23(2)16-9-12(32-10-13-11-33-24(3,4)34-13)5-6-14(16)21(31)18-15-7-8-17(29)19(25(26,27)28)20(15)30-22(18)23/h5-9,13,30H,10-11,29H2,1-4H3/t13-/m0/s1
InChIKeyOCMLXWNKWXBBGF-ZDUSSCGKSA-N
XLogP5.17
TPSA86.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-4-(trifluoromethyl)-5H-benzo[b]carbazol-11-one?
The IUPAC name of 3-amino-8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-4-(trifluoromethyl)-5H-benzo[b]carbazol-11-one (CID 67150188) is 3-amino-8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-4-(trifluoromethyl)-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 3-amino-8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-4-(trifluoromethyl)-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 3-amino-8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-4-(trifluoromethyl)-5H-benzo[b]carbazol-11-one is CC1(C)OC[C@H](COc2ccc3c(c2)C(C)(C)c2[nH]c4c(C(F)(F)F)c(N)ccc4c2C3=O)O1.
What is the InChIKey of 3-amino-8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-4-(trifluoromethyl)-5H-benzo[b]carbazol-11-one?
The InChIKey is OCMLXWNKWXBBGF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H25F3N2O4/c1-23(2)16-9-12(32-10-13-11-33-24(3,4)34-13)5-6-14(16)21(31)18-15-7-8-17(29)19(25(26,27)28)20(15)30-22(18)23/h5-9,13,30H,10-11,29H2,1-4H3/t13-/m0/s1.
What are the key properties of 3-amino-8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-4-(trifluoromethyl)-5H-benzo[b]carbazol-11-one?
3-amino-8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-4-(trifluoromethyl)-5H-benzo[b]carbazol-11-one has a molecular weight of 474.48 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-4-(trifluoromethyl)-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 67150188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).