8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole

C34H40FN3O — CID 162672420

IUPAC8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole
SMILESCN1CCN(Cc2cc3c4cc(C(C)(C)C)ccc4n(Cc4cccc(F)c4)c3c3c2OC(C)(C)C=C3)CC1
InChIInChI=1S/C34H40FN3O/c1-33(2,3)25-10-11-30-28(20-25)29-19-24(22-37-16-14-36(6)15-17-37)32-27(12-13-34(4,5)39-32)31(29)38(30)21-23-8-7-9-26(35)18-23/h7-13,18-20H,14-17,21-22H2,1-6H3
InChIKeyJEOHQLREBXOBBI-UHFFFAOYSA-N
MW525.71 g/mol
LogP7.21
Rot. Bonds4

About 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole

8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole (PubChem CID 162672420) has the molecular formula C34H40FN3O and a molecular weight of 525.71 g/mol. Its IUPAC name is 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole.

Molecular Properties

Compound Name8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole
PubChem CID162672420
Molecular FormulaC34H40FN3O
Molecular Weight525.71 g/mol
Exact Mass525.32
IUPAC Name8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole
SMILESCN1CCN(Cc2cc3c4cc(C(C)(C)C)ccc4n(Cc4cccc(F)c4)c3c3c2OC(C)(C)C=C3)CC1
InChIInChI=1S/C34H40FN3O/c1-33(2,3)25-10-11-30-28(20-25)29-19-24(22-37-16-14-36(6)15-17-37)32-27(12-13-34(4,5)39-32)31(29)38(30)21-23-8-7-9-26(35)18-23/h7-13,18-20H,14-17,21-22H2,1-6H3
InChIKeyJEOHQLREBXOBBI-UHFFFAOYSA-N
XLogP7.21
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.71
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole?
The IUPAC name of 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole (CID 162672420) is 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole.
What is the SMILES notation for 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole?
The canonical SMILES for 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole is CN1CCN(Cc2cc3c4cc(C(C)(C)C)ccc4n(Cc4cccc(F)c4)c3c3c2OC(C)(C)C=C3)CC1.
What is the InChIKey of 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole?
The InChIKey is JEOHQLREBXOBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN3O/c1-33(2,3)25-10-11-30-28(20-25)29-19-24(22-37-16-14-36(6)15-17-37)32-27(12-13-34(4,5)39-32)31(29)38(30)21-23-8-7-9-26(35)18-23/h7-13,18-20H,14-17,21-22H2,1-6H3.
What are the key properties of 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole?
8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole has a molecular weight of 525.71 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole is sourced from PubChem (CID 162672420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).