4-[4-(3-aminopiperidin-1-yl)-6-chloro-8-fluoro-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

C23H40ClFN4O — CID 140882604

IUPAC4-[4-(3-aminopiperidin-1-yl)-6-chloro-8-fluoro-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
SMILESNC1CCCN(C2NCNC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)C1
InChIInChI=1S/C23H40ClFN4O/c24-19-10-18-22(27-12-28-23(18)29-7-3-5-14(26)11-29)21(25)20(19)17-9-15(30)8-13-4-1-2-6-16(13)17/h13-23,27-28,30H,1-12,26H2
InChIKeyLEVYUYYFWSPMDQ-UHFFFAOYSA-N
MW443.05 g/mol
LogP2.41
Rot. Bonds2

About 4-[4-(3-aminopiperidin-1-yl)-6-chloro-8-fluoro-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-[4-(3-aminopiperidin-1-yl)-6-chloro-8-fluoro-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 140882604) has the molecular formula C23H40ClFN4O and a molecular weight of 443.05 g/mol. Its IUPAC name is 4-[4-(3-aminopiperidin-1-yl)-6-chloro-8-fluoro-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-[4-(3-aminopiperidin-1-yl)-6-chloro-8-fluoro-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 CID140882604
Molecular FormulaC23H40ClFN4O
Molecular Weight443.05 g/mol
Exact Mass442.29
IUPAC Name4-[4-(3-aminopiperidin-1-yl)-6-chloro-8-fluoro-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
SMILESNC1CCCN(C2NCNC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)C1
InChIInChI=1S/C23H40ClFN4O/c24-19-10-18-22(27-12-28-23(18)29-7-3-5-14(26)11-29)21(25)20(19)17-9-15(30)8-13-4-1-2-6-16(13)17/h13-23,27-28,30H,1-12,26H2
InChIKeyLEVYUYYFWSPMDQ-UHFFFAOYSA-N
XLogP2.41
TPSA73.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.05
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-(3-aminopiperidin-1-yl)-6-chloro-8-fluoro-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-[4-(3-aminopiperidin-1-yl)-6-chloro-8-fluoro-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-[4-(3-aminopiperidin-1-yl)-6-chloro-8-fluoro-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 140882604) is 4-[4-(3-aminopiperidin-1-yl)-6-chloro-8-fluoro-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-[4-(3-aminopiperidin-1-yl)-6-chloro-8-fluoro-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-[4-(3-aminopiperidin-1-yl)-6-chloro-8-fluoro-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 NC1CCCN(C2NCNC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)C1.
What is the InChIKey of 4-[4-(3-aminopiperidin-1-yl)-6-chloro-8-fluoro-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 LEVYUYYFWSPMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40ClFN4O/c24-19-10-18-22(27-12-28-23(18)29-7-3-5-14(26)11-29)21(25)20(19)17-9-15(30)8-13-4-1-2-6-16(13)17/h13-23,27-28,30H,1-12,26H2.
What are the key properties of 4-[4-(3-aminopiperidin-1-yl)-6-chloro-8-fluoro-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-[4-(3-aminopiperidin-1-yl)-6-chloro-8-fluoro-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 443.05 g/mol, XLogP of 2.41, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-aminopiperidin-1-yl)-6-chloro-8-fluoro-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 140882604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).