4-[4-[4-(azetidin-3-yl)piperazin-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

C25H43ClFN5O — CID 140882599

IUPAC4-[4-[4-(azetidin-3-yl)piperazin-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
SMILESOC1CC2CCCCC2C(C2C(Cl)CC3C(NCNC3N3CCN(C4CNC4)CC3)C2F)C1
InChIInChI=1S/C25H43ClFN5O/c26-21-11-20-24(23(27)22(21)19-10-17(33)9-15-3-1-2-4-18(15)19)29-14-30-25(20)32-7-5-31(6-8-32)16-12-28-13-16/h15-25,28-30,33H,1-14H2
InChIKeyKOJBCODUXMUSLH-UHFFFAOYSA-N
MW484.10 g/mol
LogP1.58
Rot. Bonds3

About 4-[4-[4-(azetidin-3-yl)piperazin-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-[4-(azetidin-3-yl)piperazin-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 140882599) has the molecular formula C25H43ClFN5O and a molecular weight of 484.10 g/mol. Its IUPAC name is 4-[4-[4-(azetidin-3-yl)piperazin-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-[4-(azetidin-3-yl)piperazin-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 CID140882599
Molecular FormulaC25H43ClFN5O
Molecular Weight484.10 g/mol
Exact Mass483.31
IUPAC Name4-[4-[4-(azetidin-3-yl)piperazin-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
SMILESOC1CC2CCCCC2C(C2C(Cl)CC3C(NCNC3N3CCN(C4CNC4)CC3)C2F)C1
InChIInChI=1S/C25H43ClFN5O/c26-21-11-20-24(23(27)22(21)19-10-17(33)9-15-3-1-2-4-18(15)19)29-14-30-25(20)32-7-5-31(6-8-32)16-12-28-13-16/h15-25,28-30,33H,1-14H2
InChIKeyKOJBCODUXMUSLH-UHFFFAOYSA-N
XLogP1.58
TPSA62.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.10
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[4-(azetidin-3-yl)piperazin-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-[4-(azetidin-3-yl)piperazin-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-[4-(azetidin-3-yl)piperazin-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 140882599) is 4-[4-[4-(azetidin-3-yl)piperazin-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-[4-(azetidin-3-yl)piperazin-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-[4-(azetidin-3-yl)piperazin-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 OC1CC2CCCCC2C(C2C(Cl)CC3C(NCNC3N3CCN(C4CNC4)CC3)C2F)C1.
What is the InChIKey of 4-[4-[4-(azetidin-3-yl)piperazin-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 KOJBCODUXMUSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43ClFN5O/c26-21-11-20-24(23(27)22(21)19-10-17(33)9-15-3-1-2-4-18(15)19)29-14-30-25(20)32-7-5-31(6-8-32)16-12-28-13-16/h15-25,28-30,33H,1-14H2.
What are the key properties of 4-[4-[4-(azetidin-3-yl)piperazin-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-[4-(azetidin-3-yl)piperazin-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 484.10 g/mol, XLogP of 1.58, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(azetidin-3-yl)piperazin-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 140882599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).