4-[6-chloro-8-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-7-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol

C24H42ClFN4O2 — CID 140882631

IUPAC4-[6-chloro-8-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-7-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
SMILESOCCN1CCN(C2NCNC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)CC1
InChIInChI=1S/C24H42ClFN4O2/c25-20-13-19-23(27-14-28-24(19)30-7-5-29(6-8-30)9-10-31)22(26)21(20)18-12-16(32)11-15-3-1-2-4-17(15)18/h15-24,27-28,31-32H,1-14H2
InChIKeyQHTUIXHMFIVSAB-UHFFFAOYSA-N
MW473.08 g/mol
LogP1.60
Rot. Bonds4

About 4-[6-chloro-8-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-7-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol

4-[6-chloro-8-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-7-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol (PubChem CID 140882631) has the molecular formula C24H42ClFN4O2 and a molecular weight of 473.08 g/mol. Its IUPAC name is 4-[6-chloro-8-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-7-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol.

Molecular Properties

Compound Name4-[6-chloro-8-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-7-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
PubChem CID140882631
Molecular FormulaC24H42ClFN4O2
Molecular Weight473.08 g/mol
Exact Mass472.30
IUPAC Name4-[6-chloro-8-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-7-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
SMILESOCCN1CCN(C2NCNC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)CC1
InChIInChI=1S/C24H42ClFN4O2/c25-20-13-19-23(27-14-28-24(19)30-7-5-29(6-8-30)9-10-31)22(26)21(20)18-12-16(32)11-15-3-1-2-4-17(15)18/h15-24,27-28,31-32H,1-14H2
InChIKeyQHTUIXHMFIVSAB-UHFFFAOYSA-N
XLogP1.60
TPSA71.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.08
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[6-chloro-8-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-7-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-8-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-7-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol?
The IUPAC name of 4-[6-chloro-8-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-7-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol (CID 140882631) is 4-[6-chloro-8-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-7-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol.
What is the SMILES notation for 4-[6-chloro-8-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-7-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol?
The canonical SMILES for 4-[6-chloro-8-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-7-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol is OCCN1CCN(C2NCNC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)CC1.
What is the InChIKey of 4-[6-chloro-8-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-7-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol?
The InChIKey is QHTUIXHMFIVSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42ClFN4O2/c25-20-13-19-23(27-14-28-24(19)30-7-5-29(6-8-30)9-10-31)22(26)21(20)18-12-16(32)11-15-3-1-2-4-17(15)18/h15-24,27-28,31-32H,1-14H2.
What are the key properties of 4-[6-chloro-8-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-7-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol?
4-[6-chloro-8-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-7-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol has a molecular weight of 473.08 g/mol, XLogP of 1.60, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-8-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-7-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol is sourced from PubChem (CID 140882631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).