propan-2-yl 9-fluoro-1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate

C24H33FN4O3 — CID 70990071

IUPACpropan-2-yl 9-fluoro-1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)N2CCN(C)CC2)CC(C)(C)C2c3cc(F)ccc3NC12
InChIInChI=1S/C24H33FN4O3/c1-15(2)32-22(30)18-13-29(23(31)28-10-8-27(5)9-11-28)14-24(3,4)20-17-12-16(25)6-7-19(17)26-21(18)20/h6-7,12-13,15,20-21,26H,8-11,14H2,1-5H3
InChIKeyTUQVPWHITIHYAP-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.25
Rot. Bonds2

About propan-2-yl 9-fluoro-1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate

propan-2-yl 9-fluoro-1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 70990071) has the molecular formula C24H33FN4O3 and a molecular weight of 444.55 g/mol. Its IUPAC name is propan-2-yl 9-fluoro-1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 9-fluoro-1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate
PubChem CID70990071
Molecular FormulaC24H33FN4O3
Molecular Weight444.55 g/mol
Exact Mass444.25
IUPAC Namepropan-2-yl 9-fluoro-1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)N2CCN(C)CC2)CC(C)(C)C2c3cc(F)ccc3NC12
InChIInChI=1S/C24H33FN4O3/c1-15(2)32-22(30)18-13-29(23(31)28-10-8-27(5)9-11-28)14-24(3,4)20-17-12-16(25)6-7-19(17)26-21(18)20/h6-7,12-13,15,20-21,26H,8-11,14H2,1-5H3
InChIKeyTUQVPWHITIHYAP-UHFFFAOYSA-N
XLogP3.25
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 9-fluoro-1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propan-2-yl 9-fluoro-1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate (CID 70990071) is propan-2-yl 9-fluoro-1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 9-fluoro-1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propan-2-yl 9-fluoro-1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate is CC(C)OC(=O)C1=CN(C(=O)N2CCN(C)CC2)CC(C)(C)C2c3cc(F)ccc3NC12.
What is the InChIKey of propan-2-yl 9-fluoro-1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is TUQVPWHITIHYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O3/c1-15(2)32-22(30)18-13-29(23(31)28-10-8-27(5)9-11-28)14-24(3,4)20-17-12-16(25)6-7-19(17)26-21(18)20/h6-7,12-13,15,20-21,26H,8-11,14H2,1-5H3.
What are the key properties of propan-2-yl 9-fluoro-1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?
propan-2-yl 9-fluoro-1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 444.55 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 9-fluoro-1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 70990071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).