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

C25H42ClFN4O3 — CID 140882600

IUPAC1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]-3-hydroxypropan-1-one
SMILESO=C(CCO)N1CCN(C2NCNC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)CC1
InChIInChI=1S/C25H42ClFN4O3/c26-20-13-19-24(23(27)22(20)18-12-16(33)11-15-3-1-2-4-17(15)18)28-14-29-25(19)31-8-6-30(7-9-31)21(34)5-10-32/h15-20,22-25,28-29,32-33H,1-14H2
InChIKeyQNISVLMQVNLXIH-UHFFFAOYSA-N
MW501.09 g/mol
LogP1.52
Rot. Bonds4

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

1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]-3-hydroxypropan-1-one (PubChem CID 140882600) has the molecular formula C25H42ClFN4O3 and a molecular weight of 501.09 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]-3-hydroxypropan-1-one
PubChem CID140882600
Molecular FormulaC25H42ClFN4O3
Molecular Weight501.09 g/mol
Exact Mass500.29
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]-3-hydroxypropan-1-one
SMILESO=C(CCO)N1CCN(C2NCNC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)CC1
InChIInChI=1S/C25H42ClFN4O3/c26-20-13-19-24(23(27)22(20)18-12-16(33)11-15-3-1-2-4-17(15)18)28-14-29-25(19)31-8-6-30(7-9-31)21(34)5-10-32/h15-20,22-25,28-29,32-33H,1-14H2
InChIKeyQNISVLMQVNLXIH-UHFFFAOYSA-N
XLogP1.52
TPSA88.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.09
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]-3-hydroxypropan-1-one (CID 140882600) is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]-3-hydroxypropan-1-one is O=C(CCO)N1CCN(C2NCNC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]-3-hydroxypropan-1-one?
The InChIKey is QNISVLMQVNLXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42ClFN4O3/c26-20-13-19-24(23(27)22(20)18-12-16(33)11-15-3-1-2-4-17(15)18)28-14-29-25(19)31-8-6-30(7-9-31)21(34)5-10-32/h15-20,22-25,28-29,32-33H,1-14H2.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]-3-hydroxypropan-1-one?
1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]-3-hydroxypropan-1-one has a molecular weight of 501.09 g/mol, XLogP of 1.52, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 140882600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).