3-amino-9-chloro-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-5H-benzo[b]carbazol-11-one

C25H27ClN4O2 — CID 70195979

IUPAC3-amino-9-chloro-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(N3CCN(C4COC4)CC3)c(Cl)cc2C(=O)c2c1[nH]c1cc(N)ccc21
InChIInChI=1S/C25H27ClN4O2/c1-25(2)18-11-21(30-7-5-29(6-8-30)15-12-32-13-15)19(26)10-17(18)23(31)22-16-4-3-14(27)9-20(16)28-24(22)25/h3-4,9-11,15,28H,5-8,12-13,27H2,1-2H3
InChIKeyMHFTZEWNEBFKDX-UHFFFAOYSA-N
MW450.97 g/mol
LogP3.79
Rot. Bonds2

About 3-amino-9-chloro-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-5H-benzo[b]carbazol-11-one

3-amino-9-chloro-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-5H-benzo[b]carbazol-11-one (PubChem CID 70195979) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 3-amino-9-chloro-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name3-amino-9-chloro-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-5H-benzo[b]carbazol-11-one
PubChem CID70195979
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name3-amino-9-chloro-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(N3CCN(C4COC4)CC3)c(Cl)cc2C(=O)c2c1[nH]c1cc(N)ccc21
InChIInChI=1S/C25H27ClN4O2/c1-25(2)18-11-21(30-7-5-29(6-8-30)15-12-32-13-15)19(26)10-17(18)23(31)22-16-4-3-14(27)9-20(16)28-24(22)25/h3-4,9-11,15,28H,5-8,12-13,27H2,1-2H3
InChIKeyMHFTZEWNEBFKDX-UHFFFAOYSA-N
XLogP3.79
TPSA74.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 53.79
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-9-chloro-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-5H-benzo[b]carbazol-11-one?
The IUPAC name of 3-amino-9-chloro-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-5H-benzo[b]carbazol-11-one (CID 70195979) is 3-amino-9-chloro-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 3-amino-9-chloro-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 3-amino-9-chloro-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-5H-benzo[b]carbazol-11-one is CC1(C)c2cc(N3CCN(C4COC4)CC3)c(Cl)cc2C(=O)c2c1[nH]c1cc(N)ccc21.
What is the InChIKey of 3-amino-9-chloro-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-5H-benzo[b]carbazol-11-one?
The InChIKey is MHFTZEWNEBFKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-25(2)18-11-21(30-7-5-29(6-8-30)15-12-32-13-15)19(26)10-17(18)23(31)22-16-4-3-14(27)9-20(16)28-24(22)25/h3-4,9-11,15,28H,5-8,12-13,27H2,1-2H3.
What are the key properties of 3-amino-9-chloro-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-5H-benzo[b]carbazol-11-one?
3-amino-9-chloro-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-5H-benzo[b]carbazol-11-one has a molecular weight of 450.97 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-9-chloro-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 70195979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).