[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]-(oxolan-2-yl)methanone

C27H44ClFN4O3 — CID 140882634

IUPAC[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]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(C2NCNC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)CC1
InChIInChI=1S/C27H44ClFN4O3/c28-21-14-20-25(24(29)23(21)19-13-17(34)12-16-4-1-2-5-18(16)19)30-15-31-26(20)32-7-9-33(10-8-32)27(35)22-6-3-11-36-22/h16-26,30-31,34H,1-15H2
InChIKeyYRZSVBYYYJJYSV-UHFFFAOYSA-N
MW527.13 g/mol
LogP2.31
Rot. Bonds3

About [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]-(oxolan-2-yl)methanone

[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]-(oxolan-2-yl)methanone (PubChem CID 140882634) has the molecular formula C27H44ClFN4O3 and a molecular weight of 527.13 g/mol. Its IUPAC name is [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]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[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]-(oxolan-2-yl)methanone
PubChem CID140882634
Molecular FormulaC27H44ClFN4O3
Molecular Weight527.13 g/mol
Exact Mass526.31
IUPAC Name[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]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(C2NCNC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)CC1
InChIInChI=1S/C27H44ClFN4O3/c28-21-14-20-25(24(29)23(21)19-13-17(34)12-16-4-1-2-5-18(16)19)30-15-31-26(20)32-7-9-33(10-8-32)27(35)22-6-3-11-36-22/h16-26,30-31,34H,1-15H2
InChIKeyYRZSVBYYYJJYSV-UHFFFAOYSA-N
XLogP2.31
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.13
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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]-(oxolan-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [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]-(oxolan-2-yl)methanone?
The IUPAC name of [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]-(oxolan-2-yl)methanone (CID 140882634) is [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]-(oxolan-2-yl)methanone.
What is the SMILES notation for [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]-(oxolan-2-yl)methanone?
The canonical SMILES for [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]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCN(C2NCNC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)CC1.
What is the InChIKey of [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]-(oxolan-2-yl)methanone?
The InChIKey is YRZSVBYYYJJYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44ClFN4O3/c28-21-14-20-25(24(29)23(21)19-13-17(34)12-16-4-1-2-5-18(16)19)30-15-31-26(20)32-7-9-33(10-8-32)27(35)22-6-3-11-36-22/h16-26,30-31,34H,1-15H2.
What are the key properties of [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]-(oxolan-2-yl)methanone?
[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]-(oxolan-2-yl)methanone has a molecular weight of 527.13 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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]-(oxolan-2-yl)methanone is sourced from PubChem (CID 140882634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).