LHAWBHQZJPVJOJ-JOCHJYFZSA-N

Name: LHAWBHQZJPVJOJ-JOCHJYFZSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₅H₄₀FN₇O₃ — CID 71526687

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-[3-[5-[[5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

SMILESC[C@@H]1CN(C)CCN1c1ccc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1

InChIInChI=1S/C35H40FN7O3/c1-22-19-39(2)10-11-41(22)26-8-9-33(37-18-26)38-29-14-24(20-40(3)34(29)45)27-16-25(36)17-31(28(27)21-44)43-13-12-42-30-7-5-4-6-23(30)15-32(42)35(43)46/h8-9,14-18,20,22,44H,4-7,10-13,19,21H2,1-3H3,(H,37,38)/t22-/m1/s1

InChIKeyLHAWBHQZJPVJOJ-JOCHJYFZSA-N

MW625.75 g/mol

LogP4.30

Rot. Bonds6

About LHAWBHQZJPVJOJ-JOCHJYFZSA-N

LHAWBHQZJPVJOJ-JOCHJYFZSA-N (PubChem CID 71526687) has the molecular formula C₃₅H₄₀FN₇O₃ and a molecular weight of 625.75 g/mol. Its IUPAC name is 2-[3-[5-[[5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name	LHAWBHQZJPVJOJ-JOCHJYFZSA-N
PubChem CID	71526687
Molecular Formula	C₃₅H₄₀FN₇O₃
Molecular Weight	625.75 g/mol
Exact Mass	625.32
IUPAC Name	2-[3-[5-[[5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILES	C[C@@H]1CN(C)CCN1c1ccc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1
InChI	InChI=1S/C35H40FN7O3/c1-22-19-39(2)10-11-41(22)26-8-9-33(37-18-26)38-29-14-24(20-40(3)34(29)45)27-16-25(36)17-31(28(27)21-44)43-13-12-42-30-7-5-4-6-23(30)15-32(42)35(43)46/h8-9,14-18,20,22,44H,4-7,10-13,19,21H2,1-3H3,(H,37,38)/t22-/m1/s1
InChIKey	LHAWBHQZJPVJOJ-JOCHJYFZSA-N
XLogP	4.30
TPSA	98.87 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.75
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of LHAWBHQZJPVJOJ-JOCHJYFZSA-N?

The IUPAC name of LHAWBHQZJPVJOJ-JOCHJYFZSA-N (CID 71526687) is 2-[3-[5-[[5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

What is the SMILES notation for LHAWBHQZJPVJOJ-JOCHJYFZSA-N?

The canonical SMILES for LHAWBHQZJPVJOJ-JOCHJYFZSA-N is C[C@@H]1CN(C)CCN1c1ccc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1.

What is the InChIKey of LHAWBHQZJPVJOJ-JOCHJYFZSA-N?

The InChIKey is LHAWBHQZJPVJOJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C35H40FN7O3/c1-22-19-39(2)10-11-41(22)26-8-9-33(37-18-26)38-29-14-24(20-40(3)34(29)45)27-16-25(36)17-31(28(27)21-44)43-13-12-42-30-7-5-4-6-23(30)15-32(42)35(43)46/h8-9,14-18,20,22,44H,4-7,10-13,19,21H2,1-3H3,(H,37,38)/t22-/m1/s1.

What are the key properties of LHAWBHQZJPVJOJ-JOCHJYFZSA-N?

LHAWBHQZJPVJOJ-JOCHJYFZSA-N has a molecular weight of 625.75 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for LHAWBHQZJPVJOJ-JOCHJYFZSA-N is sourced from PubChem (CID 71526687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 71526687 — identifiers, structure, computed properties (public domain)

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